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Common name


fluralaner

Formula


C22H17Cl2F6N3O3

CAS


864731-61-3

IUPAC name


4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide

SMILES


Cc1cc(ccc1C(=O)NCC(=NCC(F)(F)F)O)C1=NOC(C1)(c1cc(cc(c1)Cl)Cl)C(F)(F)F

INCHI


InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)

Physicochemical Properties

Molecular weight:

556.285

Molar refractivity:

124.915

Num. bonds:

38

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

36

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

184.14

Lipophilicity

ALogP:

3.959

MLogP:

2.34

XLogP:

4.627

Water Solubility

CLogS:

-8.074

Geometric

PPSA-1:

335.469

PNSA-1:

583.69

RPCS:

0

RNCS:

2.258

THSA:

819.496

TPSA:

99.663

RHSA:

0.892

RPSA:

0.108

Electrostatic

RPCG:

0.139

RNCG:

0.113

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.237

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

18

TopoPSA:

71.25
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.949

QEI:

0.303

Gau:

4.575