Geometry & MOs

Info

ID:	412635
PubChem CID:	135085532
Reduced:	FON2C26H28 (1)
Stoich.:	ABC2D26E28 (1)
Weight, g/mol:	1087.77254
ΔH_f, kcal/mol:	5.57
Dipole, Da:	2.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.270480
Charge, e:	0

Chem-info

IUPAC name:

2,2,3,3,4,4,4-heptafluorobutanoic acid;2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate;rhodium

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5F

DOS

IR

Vibrations