Geometry & MOs

Info

ID:	209479
PubChem CID:	80677964
Reduced:	BrNOF2C13H14 (1)
Stoich.:	ABCD2E13F14 (1)
Weight, g/mol:	345.00343
ΔH_f, kcal/mol:	-127.13
Dipole, Da:	3.42
IP(EA), eV:	-9.83(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(bromomethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)CC2=CC(=C(C=C2)F)F)CBr

DOS

IR

Vibrations