Geometry & MOs

Info

ID:	76690
PubChem CID:	48425249
Reduced:	F3O4N5C16H24 (1)
Stoich.:	A3B4C5D16E24 (1)
Weight, g/mol:	390.158884
ΔH_f, kcal/mol:	-235.59
Dipole, Da:	7.71
IP(EA), eV:	-9.24(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC(=O)N2CCN(CC2)CCCOCC(F)(F)F)C)[N+](=O)[O-]

DOS

IR

Vibrations