Geometry & MOs

Info

ID:	76684
PubChem CID:	48425239
Reduced:	F3N3O4C19H26 (1)
Stoich.:	A3B3C4D19E26 (1)
Weight, g/mol:	404.174534
ΔH_f, kcal/mol:	-299.67
Dipole, Da:	5.87
IP(EA), eV:	-8.7(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylphenyl)sulfanyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C2=CC=CO2)C(=O)N3CCN(CC3)CCCOCC(F)(F)F

DOS

IR

Vibrations