Geometry & MOs

Info

ID:	257306
PubChem CID:	103145085
Reduced:	BrSN2O2C13H13 (1)
Stoich.:	ABC2D2E13F13 (1)
Weight, g/mol:	352.02227
ΔH_f, kcal/mol:	28.99
Dipole, Da:	7.8
IP(EA), eV:	-8.97(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1[N+](=O)[O-])C)NCC2=CC(=CS2)Br

DOS

IR

Vibrations