Geometry & MOs

Info

ID:	161539
PubChem CID:	57391938
Reduced:	ClO3H15C18 (1)
Stoich.:	AB3C15D18 (1)
Weight, g/mol:	400.089799
ΔH_f, kcal/mol:	-81.33
Dipole, Da:	2.47
IP(EA), eV:	-9.2(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]cyclohexane-1,3-dione

Drug info:

PubChemData

Smile

C1C(CC(=O)CC1=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl

DOS

IR

Vibrations