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Common name


flutolanil

Formula


C17H16F3NO2

CAS


66332-96-5

IUPAC name


N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzamide

SMILES


CC(C)Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O

INCHI


InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

Physicochemical Properties

Molecular weight:

323.113

Molar refractivity:

88.817

Num. bonds:

24

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

70.06

Lipophilicity

ALogP:

1.883

MLogP:

2.67

XLogP:

3.249

Water Solubility

CLogS:

-4.649

Geometric

PPSA-1:

350.041

PNSA-1:

288.972

RPCS:

0.044

RNCS:

3.075

THSA:

607.187

TPSA:

64.103

RHSA:

0.95

RPSA:

0.05

Electrostatic

RPCG:

0.234

RNCG:

0.192

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

15

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

42.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.626

QEF:

0.608

Gau:

7.03066