Geometry & MOs

Info

ID:	50129
PubChem CID:	12012636
Reduced:	FN2O3H30C31 (1)
Stoich.:	AB2C3D30E31 (1)
Weight, g/mol:	325.90272
ΔH_f, kcal/mol:	-17.31
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125584
Charge, e:	0

Chem-info

IUPAC name:

1,3,5-trifluoro-2-iodo-4-(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CC[N+]3(CC4C=C)F)OC(=O)C5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations