Geometry & MOs

Info

ID:	424035
PubChem CID:	135121078
Reduced:	ClO3F4N5H18C24 (1)
Stoich.:	AB3C4D5E18F24 (1)
Weight, g/mol:	546.083029
ΔH_f, kcal/mol:	-202.46
Dipole, Da:	3.2
IP(EA), eV:	-9.84(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-3-oxodiazinan-4-yl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)F)C2CC(NNC2=O)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations