Geometry & MOs

Info

ID:	232055
PubChem CID:	87575310
Reduced:	O3F6H6C7 (1)
Stoich.:	A3B6C6D7 (1)
Weight, g/mol:	427.150761
ΔH_f, kcal/mol:	-446.75
Dipole, Da:	4.6
IP(EA), eV:	-11.68(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1Z)-1-[4,5-dimethyl-3,6-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-ylidene]ethyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(=O)OC1C(C(F)(F)F)(C(F)(F)F)O

DOS

IR

Vibrations