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Common name


cyhalodiamide

Formula


C22H17ClF7N3O2

CAS


1262605-53-7

IUPAC name


3-chloro-N2-(1-cyano-1-methylethyl)-N1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]-1,2-benzenedicarboxamide

SMILES


Cc1cc(ccc1NC(=O)c1cccc(c1C(=O)NC(C)(C)C#N)Cl)C(C(F)(F)F)(C(F)(F)F)F

INCHI


InChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)32-17(34)13-5-4-6-14(23)16(13)18(35)33-19(2,3)10-31/h4-9H,1-3H3,(H,32,34)(H,33,35)

Physicochemical Properties

Molecular weight:

523.831

Molar refractivity:

117.472

Num. bonds:

36

Num. double bonds:

8

Num. triple bonds:

1

Num. heavy atoms:

35

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

106.13

Lipophilicity

ALogP:

4.339

MLogP:

2.45

XLogP:

3.813

Water Solubility

CLogS:

-7.332

Geometric

PPSA-1:

252.889

PNSA-1:

464.965

RPCS:

0

RNCS:

1.817

THSA:

552.316

TPSA:

165.539

RHSA:

0.769

RPSA:

0.231

Electrostatic

RPCG:

0.143

RNCG:

0.09

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

73.72
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.848

QEI:

0.26

Gau:

4.103