Geometry & MOs

Info

ID:	194942
PubChem CID:	78611220
Reduced:	ClON2F3C20H21 (1)
Stoich.:	ABC2D3E20F21 (1)
Weight, g/mol:	396.121625
ΔH_f, kcal/mol:	-136.77
Dipole, Da:	7.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991606
Charge, e:	0

Chem-info

IUPAC name:

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=C(C=C1)CNC(=O)C=CC2=CC(=C(C=C2)Cl)C(F)(F)F

DOS

IR

Vibrations