Geometry & MOs

Info

ID:	76550
PubChem CID:	48425071
Reduced:	O2F3N4C20H25 (1)
Stoich.:	A2B3C4D20E25 (1)
Weight, g/mol:	415.154133
ΔH_f, kcal/mol:	-182.86
Dipole, Da:	3.14
IP(EA), eV:	-9.03(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-oxo-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethyl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NN(C=C1)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCCOCC(F)(F)F

DOS

IR

Vibrations