Geometry & MOs

Info

ID:	66007
PubChem CID:	46488098
Reduced:	O2N3C17H17 (1)
Stoich.:	A2B3C17D17 (1)
Weight, g/mol:	403.150761
ΔH_f, kcal/mol:	-14.95
Dipole, Da:	5.41
IP(EA), eV:	-8.68(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCCOC1=CC=CC(=C1)C(=O)NC2=NC3=CC=CC=C3N2

DOS

IR

Vibrations