Geometry & MOs

Info

ID:	189529
PubChem CID:	77868607
Reduced:	FN2O6C21H21 (1)
Stoich.:	AB2C6D21E21 (1)
Weight, g/mol:	444.110848
ΔH_f, kcal/mol:	-225.08
Dipole, Da:	6.29
IP(EA), eV:	-9.6(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-(difluoromethoxy)-4,7,7a-trimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CCOC(=O)OC1CC2(C3C(C1(O2)C)C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)CF)C

DOS

IR

Vibrations