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Common name


halfenprox

Formula


C24H23BrF2O3

CAS


111872-58-3

IUPAC name


1-[[2-[4-(bromodifluoromethoxy)phenyl]-2-methylpropoxy]methyl]-3-phenoxybenzene

SMILES


CC(C)(COCc1cccc(c1)Oc1ccccc1)c1ccc(cc1)OC(Br)(F)F

INCHI


InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

Physicochemical Properties

Molecular weight:

477.338

Molar refractivity:

130.358

Num. bonds:

32

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

30

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

154.06

Lipophilicity

ALogP:

5.588

MLogP:

3.44

XLogP:

4.693

Water Solubility

CLogS:

-7.623

Geometric

PPSA-1:

389.851

PNSA-1:

372.383

RPCS:

0

RNCS:

0.401

THSA:

718.832

TPSA:

41.38

RHSA:

0.943

RPSA:

0.057

Electrostatic

RPCG:

0.222

RNCG:

0.183

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.281

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

18

TopoPSA:

27.69
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.059

QEI:

0.294

Gau:

4.168