Geometry & MOs

Info

ID:	76529
PubChem CID:	48425046
Reduced:	SN2O2F3C14H23 (1)
Stoich.:	AB2C2D3E14F23 (1)
Weight, g/mol:	412.183458
ΔH_f, kcal/mol:	-237.69
Dipole, Da:	2.57
IP(EA), eV:	-8.94(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(tetrazol-1-yl)phenyl]-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C=CCSCC(=O)N1CCN(CC1)CCCOCC(F)(F)F

DOS

IR

Vibrations