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Common name


bistrifluron

Formula


C16H7ClF8N2O2

CAS


201593-84-2

IUPAC name


N-[[[2-chloro-3,5-bis(trifluoromethyl)phenyl]amino]carbonyl]-2,6-difluorobenzamide

SMILES


c1cc(c(c(c1)F)C(=O)NC(=O)Nc1cc(cc(c1Cl)C(F)(F)F)C(F)(F)F)F

INCHI


InChI=1S/C16H7ClF8N2O2/c17-12-7(16(23,24)25)4-6(15(20,21)22)5-10(12)26-14(29)27-13(28)11-8(18)2-1-3-9(11)19/h1-5H,(H2,26,27,28,29)

Physicochemical Properties

Molecular weight:

446.679

Molar refractivity:

80.806

Num. bonds:

30

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

29

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

9

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

88.13

Lipophilicity

ALogP:

3.6

MLogP:

1.79

XLogP:

3.957

Water Solubility

CLogS:

-6.02

Geometric

PPSA-1:

220.328

PNSA-1:

500.394

RPCS:

0

RNCS:

0.696

THSA:

556.854

TPSA:

163.868

RHSA:

0.773

RPSA:

0.227

Electrostatic

RPCG:

0.15

RNCG:

0.109

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.167

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

34.14
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.83

QEI:

0.437

Gau:

5.604