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2-amino-3-(trifluoromethyl)benzonitrile

2-amino-3-(trifluoromethyl)benzonitrile

CAS: 58458-14-3

Formula: C8H5F3N2

SMILES: NC1=C(C=CC=C1C(F)(F)F)C#N

IUPAC: 2-amino-3-(trifluoromethyl)benzonitrile

InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2

Composition: C (51.62%), H (2.71%), F (30.62%), N (15.05%)

Molar Mass: 186.137

Atom Count: 18

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 186.040482658
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey UHOSMRSMWHLHJO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.45
Topological Polar Surface Area 49.81
Polarizability 14.53
Ring Count 1
Rotatable Bond Count 1

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