Geometry & MOs

Info

ID:	83907
PubChem CID:	49862342
Reduced:	N3O3F5H6C16 (1)
Stoich.:	A3B3C5D6E16 (1)
Weight, g/mol:	307.093247
ΔH_f, kcal/mol:	-175.91
Dipole, Da:	4.34
IP(EA), eV:	-9.46(-2.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-propyl-6-[3-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])F)F)C#N)OC(F)(F)F

DOS

IR

Vibrations