Geometry & MOs

Info

ID:	153965
PubChem CID:	56313322
Reduced:	N2F3O4C21H31 (1)
Stoich.:	A2B3C4D21E31 (1)
Weight, g/mol:	450.213027
ΔH_f, kcal/mol:	-325.99
Dipole, Da:	6.93
IP(EA), eV:	-8.73(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-benzyl-1,4-diazepan-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one

Drug info:

PubChemData

Smile

CC(C)CN1CCOC(C1)CNC(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC

DOS

IR

Vibrations