Geometry & MOs

Info

ID:	153301
PubChem CID:	56312481
Reduced:	FN2O2C25H31 (1)
Stoich.:	AB2C2D25E31 (1)
Weight, g/mol:	422.198126
ΔH_f, kcal/mol:	-101.27
Dipole, Da:	4.21
IP(EA), eV:	-8.57(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(CCC2)CC(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations