Geometry & MOs

Info

ID:	76710
PubChem CID:	48425273
Reduced:	SN2O2F4C17H22 (1)
Stoich.:	AB2C2D4E17F22 (1)
Weight, g/mol:	417.187541
ΔH_f, kcal/mol:	-270.2
Dipole, Da:	4.91
IP(EA), eV:	-8.91(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-oxo-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CN(CCN1CCCOCC(F)(F)F)C(=O)CSC2=CC=CC=C2F

DOS

IR

Vibrations