DIFLUFENICAN

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII 3T8D1VDO6K
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 WYEHFWKAOXOVJD-UHFFFAOYSA-N
Smiles Fc1ccc(NC(=O)c2cccnc2Oc3cccc(c3)C(F)(F)F)c(F)c1
InChI
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H11F5N2O2
Molecular Weight 394.29
AlogP 4.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 51.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 41-100
Brassica rapa subsp. oleifera
- - - - 44-98
Digitaria
- - - - 83-100
Echinochloa crus-galli
- - - - 67-94
Nicotiana tabacum
- 38 - - -
Spirodela polyrhiza
- - - - 90-94

Cross References

Resources Reference
ChEMBL CHEMBL1425995
FDA SRS 3T8D1VDO6K
PubChem 91735
SureChEMBL SCHEMBL22023
ZINC ZINC04110301
CONTENTS