N-BENZYL-4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE

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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 XXJRWHFIWNFOMV-UHFFFAOYSA-N
Smiles Cc1nc(NCc2ccccc2)nc(n1)C(F)F
InChI
InChI=1S/C12H12F2N4/c1-8-16-11(10(13)14)18-12(17-8)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12F2N4
Molecular Weight 250.25
AlogP 2.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 50.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Pre-emergence herbicidal activity against Rotala indica at 400 g a.i./10a measured after 3 weeks by paddy application test Rotala indica 5.0 %
Pre-emergence herbicidal activity against Monochoria vaginalis at 400 g a.i./10a measured after 3 weeks by paddy application test Monochoria vaginalis 6.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 400 g a.i./10a measured after 3 weeks by paddy application test Schoenoplectiella juncoides 5.0 %
Pre-emergence herbicidal activity against Echinochloa oryzicola at 400 g a.i./10a measured after 3 weeks by paddy application test Echinochloa oryzicola 4.0 %
Post-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by foliar application test Persicaria longiseta 6.0 %
Post-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by foliar application test Chenopodium album 6.0 %
Post-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by foliar application test Digitaria ciliaris 4.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by foliar application test Echinochloa crus-galli var. crus-galli 3.0 %
Pre-emergence herbicidal activity against Amaranthus blitum subsp. Oleraceus at 400 g a.i./10a measured after 3 weeks by soil application test Amaranthus blitum subsp. oleraceus 4.0 %
Pre-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by soil application test Persicaria longiseta 6.0 %
Pre-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by soil application test Chenopodium album 6.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by soil application test Digitaria ciliaris 4.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by soil application test Echinochloa crus-galli var. crus-galli 5.0 %
Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release Spinacia oleracea 2344.23 nM
Selectivity ratio of I50 for photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid to I50 for photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid Chenopodium album 2.5
Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid Chenopodium album 15135.61 nM
Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid Chenopodium album 6165.95 nM
Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid Spinacia oleracea 2344.23 nM

Cross References

Resources Reference
ChEMBL CHEMBL2270229
PubChem 76326845
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