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Common name


afoxolaner

Formula


C26H17ClF9N3O3

CAS


1093861-60-9

IUPAC name


4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide

SMILES


c1ccc2c(c1)c(ccc2C(=O)NCC(=NCC(F)(F)F)O)C1=NOC(C1)(c1cc(cc(c1)Cl)C(F)(F)F)C(F)(F)F

INCHI


InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

Physicochemical Properties

Molecular weight:

625.87

Molar refractivity:

139.328

Num. bonds:

45

Num. double bonds:

11

Num. triple bonds:

0

Num. heavy atoms:

42

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

10

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

303.16

Lipophilicity

ALogP:

4.591

MLogP:

2.56

XLogP:

5.68

Water Solubility

CLogS:

-9.087

Geometric

PPSA-1:

306.612

PNSA-1:

672.338

RPCS:

0

RNCS:

3.758

THSA:

847.92

TPSA:

131.03

RHSA:

0.866

RPSA:

0.134

Electrostatic

RPCG:

0.119

RNCG:

0.097

Flexibility

Num. Rot. bonds:

10

Frac. of Rot. bonds:

0.222

Photostability

Num. arom. bonds:

19

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

10

topoDiameter:

19

TopoPSA:

71.25
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.829

QEI:

0.21

Gau:

3.829