4-amino-2-(trifluoromethyl)benzonitrile

4-amino-2-(trifluoromethyl)benzonitrile

CAS: 654-70-6

Formula: C8H5F3N2

SMILES: NC1=CC(=C(C=C1)C#N)C(F)(F)F

IUPAC: 4-amino-2-(trifluoromethyl)benzonitrile

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