Geometry & MOs

Info

ID:	159000
PubChem CID:	57244497
Reduced:	NSO2F3H24C25 (1)
Stoich.:	ABC2D3E24F25 (1)
Weight, g/mol:	450.31095
ΔH_f, kcal/mol:	-177.06
Dipole, Da:	5.11
IP(EA), eV:	-8.86(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(1S,2R)-2-oct-1-enylcyclopentyl]-8-[3-(trifluoromethyl)phenyl]oct-6-en-1-ol

Drug info:

PubChemData

Smile

C1C[C@@]2(C[C@H](CO2)C3=C(C=CC(=C3)OC(F)(F)F)C4=CC=CS4)[C@@H](NC1)C5=CC=CC=C5

DOS

IR

Vibrations