3-CHLORO-N-(3-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE

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Molecule Category Free-form
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 AJGDYHHWTMDMEL-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(c(Oc2ccc(cc2Cl)C(F)(F)F)c(c1Nc3ncc(cc3Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C20H7Cl2F9N4O5/c21-10-3-7(18(23,24)25)1-2-13(10)40-16-9(20(29,30)31)5-12(34(36)37)14(15(16)35(38)39)33-17-11(22)4-8(6-32-17)19(26,27)28/h1-6H,(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H7Cl2F9N4O5
Molecular Weight 625.19
AlogP 8.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 125.79
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2268590
PubChem 13654943
CONTENTS