Geometry & MOs

Info

ID:	76525
PubChem CID:	48425041
Reduced:	O2N3F6C17H27 (1)
Stoich.:	A2B3C6D17E27 (1)
Weight, g/mol:	406.153798
ΔH_f, kcal/mol:	-423.77
Dipole, Da:	4.78
IP(EA), eV:	-9.0(0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methoxyphenyl)sulfanyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2CCN(CC2)CCCOCC(F)(F)F)CC(F)(F)F

DOS

IR

Vibrations