Geometry & MOs

Info

ID:	321813
PubChem CID:	126667010
Reduced:	F2O3N7H21C22 (1)
Stoich.:	A2B3C7D21E22 (1)
Weight, g/mol:	217.107834
ΔH_f, kcal/mol:	-93.07
Dipole, Da:	9.58
IP(EA), eV:	-8.99(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4S)-2-(2,3-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine

Drug info:

PubChemData

Smile

C1COC[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)C#N)F)O

DOS

IR

Vibrations