Geometry & MOs

Info

ID:	37869
PubChem CID:	8025198
Reduced:	FN6C19H22 (1)
Stoich.:	AB6C19D22 (1)
Weight, g/mol:	391.187147
ΔH_f, kcal/mol:	56.93
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788909
Charge, e:	0

Chem-info

IUPAC name:

N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC2=NC(=NC(=N2)N)C[NH+](C)CC3=CC(=CC=C3)F

DOS

IR

Vibrations