Geometry & MOs

Info

ID:	424052
PubChem CID:	135121148
Reduced:	ClF3O3N5H17C21 (1)
Stoich.:	AB3C3D5E17F21 (1)
Weight, g/mol:	491.021986
ΔH_f, kcal/mol:	-157.43
Dipole, Da:	4.03
IP(EA), eV:	-10.0(-2.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[6-oxo-1-[[4-oxo-2-(trifluoromethyl)-5H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC(=O)C(C=N1)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations