Geometry & MOs

Info

ID:	227526
PubChem CID:	87561923
Reduced:	N2Cl3F3O3H12C13 (1)
Stoich.:	A2B3C3D3E12F13 (1)
Weight, g/mol:	403.97091
ΔH_f, kcal/mol:	-145.1
Dipole, Da:	3.06
IP(EA), eV:	-9.15(-2.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2,2-trifluoro-1-[8-nitro-5-(trichloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC2=C1C=CC(=C2)[N+](=O)[O-])C(=O)C(F)(F)F.C(Cl)(Cl)Cl

DOS

IR

Vibrations