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Common name


metaflumizone

Formula


C24H16F6N4O2

CAS


139968-49-3

IUPAC name


2-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide

SMILES


c1cc(cc(c1)C(F)(F)F)/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/Cc1ccc(cc1)C#N

INCHI


InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+

Physicochemical Properties

Molecular weight:

506.4

Molar refractivity:

122.798

Num. bonds:

38

Num. double bonds:

12

Num. triple bonds:

1

Num. heavy atoms:

36

Num. nitrogen atom:

4

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

184.12

Lipophilicity

ALogP:

5.146

MLogP:

2.78

XLogP:

4.384

Water Solubility

CLogS:

-7.097

Geometric

PPSA-1:

291.488

PNSA-1:

565.275

RPCS:

0.034

RNCS:

0.601

THSA:

735.941

TPSA:

120.822

RHSA:

0.859

RPSA:

0.141

Electrostatic

RPCG:

0.181

RNCG:

0.107

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.237

Photostability

Num. arom. bonds:

19

Num. arom. atoms:

19

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

18

TopoPSA:

74.48
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.697

QEI:

0.207

Gau:

3.543