Geometry & MOs

Info

ID:	295028
PubChem CID:	117512158
Reduced:	BrNSO3C12H14 (1)
Stoich.:	ABCD3E12F14 (1)
Weight, g/mol:	331.05832
ΔH_f, kcal/mol:	-70.47
Dipole, Da:	7.02
IP(EA), eV:	-9.09(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-bromo-4-fluoro-2,3-dimethoxyphenyl)methyl]piperidine

Drug info:

PubChemData

Smile

C1C(CS1(=O)=O)OC2=C(C=C(C=C2)/C=C/CN)Br

DOS

IR

Vibrations