Geometry & MOs

Info

ID:	14963
PubChem CID:	425284
Reduced:	NO2F6H10C11 (1)
Stoich.:	AB2C6D10E11 (1)
Weight, g/mol:	302.061573
ΔH_f, kcal/mol:	-361.47
Dipole, Da:	3.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970436
Charge, e:	1

Chem-info

IUPAC name:

5,5,5-trifluoro-4-hydroxy-1-pyridin-1-ium-1-yl-4-(trifluoromethyl)pentan-2-one

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CC(=O)CC(C(F)(F)F)(C(F)(F)F)O

DOS

IR

Vibrations