Geometry & MOs

Info

ID:	45897
PubChem CID:	10518812
Reduced:	FNO3C17H22 (1)
Stoich.:	ABC3D17E22 (1)
Weight, g/mol:	308.084656
ΔH_f, kcal/mol:	-169.66
Dipole, Da:	3.52
IP(EA), eV:	-8.8(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzothiepine

Drug info:

PubChemData

Smile

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CC3=CC=CC=C3F)O

DOS

IR

Vibrations