Geometry & MOs

Info

ID:	179772
PubChem CID:	76529201
Reduced:	BNF2O2C13H16 (1)
Stoich.:	ABC2D2E13F16 (1)
Weight, g/mol:	506.106946
ΔH_f, kcal/mol:	-216.76
Dipole, Da:	5.3
IP(EA), eV:	-9.72(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]piperazin-2-one

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C=CC2=C(N=CC(=C2)F)F

DOS

IR

Vibrations