Geometry & MOs

Info

ID:	76533
PubChem CID:	48425050
Reduced:	BrSN2O2F3C14H18 (1)
Stoich.:	ABC2D2E3F14G18 (1)
Weight, g/mol:	394.167969
ΔH_f, kcal/mol:	-207.86
Dipole, Da:	3.08
IP(EA), eV:	-8.98(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,6-difluorophenyl)-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1CCCOCC(F)(F)F)C(=O)C2=CSC(=C2)Br

DOS

IR

Vibrations