Geometry & MOs

Info

ID:	154122
PubChem CID:	56313511
Reduced:	FN2O3C24H29 (1)
Stoich.:	AB2C3D24E29 (1)
Weight, g/mol:	424.177391
ΔH_f, kcal/mol:	-139.52
Dipole, Da:	6.85
IP(EA), eV:	-8.88(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations