Geometry & MOs

Info

ID:	341984
PubChem CID:	127264677
Reduced:	ClNO2C13H14 (1)
Stoich.:	ABC2D13E14 (1)
Weight, g/mol:	236.03281
ΔH_f, kcal/mol:	-87.41
Dipole, Da:	4.58
IP(EA), eV:	-9.32(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2[C@@H](CC(=O)O)N.Cl

DOS

IR

Vibrations