Geometry & MOs

Info

ID:	81900
PubChem CID:	49855328
Reduced:	N2O2F3H13C15 (1)
Stoich.:	A2B2C3D13E15 (1)
Weight, g/mol:	420.085444
ΔH_f, kcal/mol:	-166.13
Dipole, Da:	1.61
IP(EA), eV:	-9.21(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methoxy-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-4,4-dimethylcyclohexane-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1N)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2

DOS

IR

Vibrations