Geometry & MOs

Info

ID:	407403
PubChem CID:	135080029
Reduced:	ClFN2H12C16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	306.022782
ΔH_f, kcal/mol:	27.72
Dipole, Da:	5.42
IP(EA), eV:	-8.91(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-bis(trifluoromethyl)-3,1-benzoxazepine-2-carbonitrile

Drug info:

PubChemData

Smile

C/C(=C(\C#N)/C1=CC=C(C=C1)F)/NC2=CC=CC=C2Cl

DOS

IR

Vibrations