Geometry & MOs

Info

ID:	445753
PubChem CID:	135269335
Reduced:	ClFO3N4C23H24 (1)
Stoich.:	ABC3D4E23F24 (1)
Weight, g/mol:	236.009657
ΔH_f, kcal/mol:	-109.4
Dipole, Da:	5.21
IP(EA), eV:	-8.69(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-3-yn-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N(C(N2CC3=CC=CC=C3)OC4=CC(=C(C=C4)Cl)F)C)N(C1=O)C

DOS

IR

Vibrations