Geometry & MOs

Info

ID:	372964
PubChem CID:	131307622
Reduced:	BrNH2O2F4C7 (1)
Stoich.:	ABC2D2E4F7 (1)
Weight, g/mol:	223.120843
ΔH_f, kcal/mol:	-244.52
Dipole, Da:	3.98
IP(EA), eV:	-10.69(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(dimethylamino)-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(C(=C(N=C1Br)OC(F)(F)F)C=O)F

DOS

IR

Vibrations