(-)-NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL N,N-DIMETHYLCARBAMATE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key INABRMVVKWVYMD-UHFFFAOYSA-N
Smiles CN(C)C(=O)OC(c1cccc2ccccc12)c3cnccc3C(F)(F)F
InChI
InChI=1S/C20H17F3N2O2/c1-25(2)19(26)27-18(16-12-24-11-10-17(16)20(21,22)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17F3N2O2
Molecular Weight 374.36
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 42.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Elatine triandra compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra None Herbicidal activity against Elatine triandra compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 63.0 gAi/ha Herbicidal activity against Elatine triandra compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 gAi/ha
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 26 days Oryza sativa 1000.0 gAi/ha Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 26 days Oryza sativa 500.0 gAi/ha Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 26 days Oryza sativa 2000.0 gAi/ha
Herbicidal activity against Rotala indica compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica None Herbicidal activity against Rotala indica compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 63.0 gAi/ha Herbicidal activity against Rotala indica compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 gAi/ha
Herbicidal activity against Lindernia procumbens compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens None Herbicidal activity against Lindernia procumbens compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 63.0 gAi/ha Herbicidal activity against Lindernia procumbens compound treated at 1 to 2.2-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 gAi/ha
Herbicidal activity against Monochoria vaginalis compound treated at 1.5-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis None Herbicidal activity against Monochoria vaginalis compound treated at 1.5-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 gAi/ha Herbicidal activity against Monochoria vaginalis compound treated at 1.5-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola compound treated at 2.5-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola None Herbicidal activity against Echinochloa oryzicola compound treated at 2.5-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 63.0 gAi/ha Herbicidal activity against Echinochloa oryzicola compound treated at 2.5-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 125.0 gAi/ha
Herbicidal activity against Schoenoplectiella juncoides compound treated at 0.5-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 500.0 gAi/ha Herbicidal activity against Schoenoplectiella juncoides compound treated at 0.5-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 125.0 gAi/ha Herbicidal activity against Schoenoplectiella juncoides compound treated at 0.5-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 250.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola compound treated at emergence stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 125.0 gAi/ha Herbicidal activity against Echinochloa oryzicola compound treated at emergence stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 31.0 gAi/ha Herbicidal activity against Echinochloa oryzicola compound treated at emergence stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 31.0 gAi/ha
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Oryza sativa 6.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Oryza sativa 11.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Oryza sativa 16.0 %
Herbicidal activity against Elatine triandra at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Elatine triandra at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Elatine triandra at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Elatine triandra at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Elatine triandra at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Elatine triandra at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Elatine triandra 100.0 %
Herbicidal activity against Rotala indica at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Rotala indica at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Rotala indica at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Rotala indica at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Rotala indica at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Rotala indica at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Rotala indica 100.0 %
Herbicidal activity against Lindernia procumbens at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Lindernia procumbens at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Lindernia procumbens at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Lindernia procumbens at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Lindernia procumbens at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Lindernia procumbens at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Lindernia procumbens 100.0 %
Herbicidal activity against Monochoria vaginalis at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 99.0 %
Herbicidal activity against Monochoria vaginalis at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 %
Herbicidal activity against Monochoria vaginalis at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 89.0 %
Herbicidal activity against Monochoria vaginalis at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 %
Herbicidal activity against Monochoria vaginalis at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 %
Herbicidal activity against Monochoria vaginalis at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis 100.0 %
Herbicidal activity against Schoenoplectiella juncoides at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Schoenoplectiella juncoides at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Schoenoplectiella juncoides at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Schoenoplectiella juncoides at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Schoenoplectiella juncoides at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Schoenoplectiella juncoides at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides 0.0 %
Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry Sorghum halepense 630.0 nM
Herbicidal activity against Echinochloa oryzicola at 300 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 200 g a.i/ha treated at 2.3-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 100 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 200 g a.i/ha treated at 1.6-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 100 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 100.0 %
Herbicidal activity against Echinochloa oryzicola at 200 g a.i/ha treated at emergence stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola 100.0 %
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 20 to 25 days Oryza sativa 2000.0 gAi/ha
Herbicidal activity against Schoenoplectiella juncoides under greenhouse condition compound treated at 0.5 leaf stage measured after 14 to 20 days Schoenoplectiella juncoides 250.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola under greenhouse condition compound treated at 2.5 leaf stage measured after 14 to 20 days Echinochloa oryzicola 125.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola under greenhouse condition compound treated at emergence stage measured after 14 to 20 days Echinochloa oryzicola 31.0 gAi/ha

Cross References

Resources Reference
ChEMBL CHEMBL2287970
PubChem 76323846
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