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Common name


flufenerim

Formula


C15H14ClF4N3O

CAS


170015-32-4

IUPAC name


5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4-pyrimidinamine

SMILES


CC(c1c(c(=NCCc2ccc(cc2)OC(F)(F)F)[nH]cn1)Cl)F

INCHI


InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)

Physicochemical Properties

Molecular weight:

363.738

Molar refractivity:

45.187

Num. bonds:

25

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

73.09

Lipophilicity

ALogP:

2.455

MLogP:

2.12

XLogP:

4.837

Water Solubility

CLogS:

-6.183

Geometric

PPSA-1:

422.891

PNSA-1:

342.786

RPCS:

0.048

RNCS:

3.056

THSA:

658.553

TPSA:

107.124

RHSA:

0.86

RPSA:

0.14

Electrostatic

RPCG:

0.255

RNCG:

0.14

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.24

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

53.17
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.401

QEI:

0.724

Gau:

6.089