Geometry & MOs

Info

ID:	153507
PubChem CID:	56312741
Reduced:	O2F3N3C23H24 (1)
Stoich.:	A2B3C3D23E24 (1)
Weight, g/mol:	410.161741
ΔH_f, kcal/mol:	-183.25
Dipole, Da:	8.65
IP(EA), eV:	-9.19(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2CC(=O)N(C2)C3=CC(=CC(=C3)F)F)CC4=CC=CC=C4F

DOS

IR

Vibrations