Geometry & MOs

Info

ID:	296900
PubChem CID:	117600135
Reduced:	ClF2S2N4O7C35H39 (1)
Stoich.:	AB2C2D4E7F35G39 (1)
Weight, g/mol:	290.04186
ΔH_f, kcal/mol:	-312.37
Dipole, Da:	12.07
IP(EA), eV:	-8.58(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-2-[methylamino(phenyl)methyl]aniline

Drug info:

PubChemData

Smile

CC1=NSC(=N1)N(CC2=C(C=C(C=C2)OC)OC)S(=O)(=O)C3=C(C=C(C(=C3)F)OC[C@H]4CN(CC[C@@H]4C5=CC=C(C=C5)Cl)C(=O)OC(C)(C)C)F

DOS

IR

Vibrations