Geometry & MOs

Info

ID:	80043
PubChem CID:	49832402
Reduced:	Cl2N3O3C31H31 (1)
Stoich.:	A2B3C3D31E31 (1)
Weight, g/mol:	397.166492
ΔH_f, kcal/mol:	-62.43
Dipole, Da:	6.73
IP(EA), eV:	-8.73(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]-2-(trifluoromethyl)phenol

Drug info:

PubChemData

Smile

C1CCN(C1)CCCOC2=CC=C(C=C2)C3C4=C(CCN3C(=O)OC5=CC=C(C=C5)Cl)C6=C(N4)C=CC(=C6)Cl

DOS

IR

Vibrations