Geometry & MOs

Info

ID:	297171
PubChem CID:	117611488
Reduced:	ClSN4F6H7C17 (1)
Stoich.:	ABC4D6E7F17 (1)
Weight, g/mol:	364.055893
ΔH_f, kcal/mol:	-192.66
Dipole, Da:	3.53
IP(EA), eV:	-9.23(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-6-(trifluoromethyl)-7H-purine

Drug info:

PubChemData

Smile

C1=CSC(=C1)C2=NC(=C3C(=N2)N=C(N3)C4=C(C=CC(=C4)C(F)(F)F)Cl)C(F)(F)F

DOS

IR

Vibrations