Geometry & MOs

Info

ID:	424049
PubChem CID:	135121138
Reduced:	ClO3F5N5H15C23 (1)
Stoich.:	AB3C5D5E15F23 (1)
Weight, g/mol:	539.078358
ΔH_f, kcal/mol:	-237.36
Dipole, Da:	5.81
IP(EA), eV:	-9.93(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[[6-(3,4-difluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1C(C(=O)NNC1C2=C(C(=CC=C2)F)F)CN3C=NC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations