Geometry & MOs

Info

ID:	76465
PubChem CID:	48424958
Reduced:	O2N4F6C15H20 (1)
Stoich.:	A2B4C6D15E20 (1)
Weight, g/mol:	405.169783
ΔH_f, kcal/mol:	-362.76
Dipole, Da:	4.62
IP(EA), eV:	-9.02(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C(F)(F)F)C(=O)N2CCN(CC2)CCCOCC(F)(F)F

DOS

IR

Vibrations