Geometry & MOs

Info

ID:	281313
PubChem CID:	103913689
Reduced:	BrFN2H12C15 (1)
Stoich.:	ABC2D12E15 (1)
Weight, g/mol:	321.99172
ΔH_f, kcal/mol:	24.31
Dipole, Da:	4.05
IP(EA), eV:	-8.59(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NCC2=C(C(=CC=C2)C#N)F)Br

DOS

IR

Vibrations