Geometry & MOs

Info

ID:	214417
PubChem CID:	84982008
Reduced:	O2F3N3C21H28 (1)
Stoich.:	A2B3C3D21E28 (1)
Weight, g/mol:	409.197712
ΔH_f, kcal/mol:	-216.41
Dipole, Da:	6.65
IP(EA), eV:	-8.96(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C2=O)C[NH+]3CC[NH+](CC3)CC4=CC(=CC=C4)C(F)(F)F

DOS

IR

Vibrations