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Common name


fipronil

Formula


C12H4Cl2F6N4OS

CAS


120068-37-3

IUPAC name


5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile

SMILES


c1c(cc(c(c1Cl)n1c(c(c(C#N)n1)S(=O)C(F)(F)F)N)Cl)C(F)(F)F

INCHI


InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

Physicochemical Properties

Molecular weight:

437.148

Molar refractivity:

50.257

Num. bonds:

27

Num. double bonds:

1

Num. triple bonds:

1

Num. heavy atoms:

26

Num. nitrogen atom:

4

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

79.14

Lipophilicity

ALogP:

3.182

MLogP:

1.24

XLogP:

3.392

Water Solubility

CLogS:

-5.263

Geometric

PPSA-1:

177.086

PNSA-1:

448.366

RPCS:

0.244

RNCS:

0.89

THSA:

497.792

TPSA:

127.661

RHSA:

0.796

RPSA:

0.204

Electrostatic

RPCG:

0.185

RNCG:

0.12

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.148

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

106.29
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.816

QEI:

0.446

Gau:

4.24