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Common name


trifloxystrobin

Formula


C20H19F3N2O4

CAS


141517-21-7

IUPAC name


methyl (2E)-(methoxyimino)(2-{[({(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate

SMILES


C/C(=N\OCc1ccccc1/C(=N\OC)/C(=O)OC)/c1cccc(c1)C(F)(F)F

INCHI


InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+

Physicochemical Properties

Molecular weight:

408.13

Molar refractivity:

107.732

Num. bonds:

30

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

29

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

88.09

Lipophilicity

ALogP:

2.738

MLogP:

2.67

XLogP:

3.727

Water Solubility

CLogS:

-5.428

Geometric

PPSA-1:

461.715

PNSA-1:

367.346

RPCS:

2.96

RNCS:

2.186

THSA:

747.444

TPSA:

81.617

RHSA:

0.902

RPSA:

0.098

Electrostatic

RPCG:

0.181

RNCG:

0.136

Flexibility

Num. Rot. bonds: 9

9

Frac. of Rot. bonds:

0.3

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

69.48
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.217

QEF:

0.476

Gau:

5.8448