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Common name


flufenoxuron

Formula


C21H11ClF6N2O3

CAS


101463-69-8

IUPAC name


N-[[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]amino]carbonyl]-2,6-difluorobenzamide

SMILES


c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)F

INCHI


InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

Physicochemical Properties

Molecular weight:

488.767

Molar refractivity:

106.949

Num. bonds:

35

Num. double bonds:

13

Num. triple bonds:

0

Num. heavy atoms:

33

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

169.12

Lipophilicity

ALogP:

2.963

MLogP:

2.45

XLogP:

4.118

Water Solubility

CLogS:

-7.021

Geometric

PPSA-1:

330.589

PNSA-1:

570.437

RPCS:

2.126

RNCS:

0.813

THSA:

676.237

TPSA:

224.789

RHSA:

0.751

RPSA:

0.249

Electrostatic

RPCG:

0.143

RNCG:

0.106

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.171

Photostability

Num. arom. bonds:

20

Num. arom. atoms:

20

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

18

TopoPSA:

43.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.757

QEI:

0.335

Gau:

5.615