Geometry & MOs

Info

ID:	296976
PubChem CID:	117603940
Reduced:	NF2O2H19C21 (1)
Stoich.:	AB2C2D19E21 (1)
Weight, g/mol:	396.065457
ΔH_f, kcal/mol:	-100.89
Dipole, Da:	5.24
IP(EA), eV:	-9.62(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R)-1-(3-fluoro-2-methylphenyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1F)C2=C(N=CC(=C2)F)C3CC3)C4(CCC=C4)C(=O)O

DOS

IR

Vibrations