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Common name


nifluridide

Formula


C10H6F7N3O3

CAS


61444-62-0

IUPAC name


N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanamide

SMILES


C1=C(C=C(C(=C1NC(=O)C(C(F)F)(F)F)N)[N+](=O)[O-])C(F)(F)F

INCHI


InChI=1S/C10H6F7N3O3/c11-7(12)9(13,14)8(21)19-4-1-3(10(15,16)17)2-5(6(4)18)20(22)23/h1-2,7H,18H2,(H,19,21)

Physicochemical Properties

Molecular weight:

349.162

Molar refractivity:

59.92

Num. bonds:

23

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

23.13

Lipophilicity

ALogP:

1.336

MLogP:

1.13

XLogP:

2.922

Water Solubility

CLogS:

-3.175

Geometric

PPSA-1:

157.232

PNSA-1:

452.79

RPCS:

2.863

RNCS:

1.175

THSA:

472.226

TPSA:

137.797

RHSA:

0.774

RPSA:

0.226

Electrostatic

RPCG:

0.175

RNCG:

0.126

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.261

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

102.02
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.216

QEI:

0.706

Gau:

6.507