Geometry & MOs

Info

ID:	424475
PubChem CID:	135122828
Reduced:	SO2F3N6H25C27 (1)
Stoich.:	AB2C3D6E25F27 (1)
Weight, g/mol:	236.131349
ΔH_f, kcal/mol:	-91.32
Dipole, Da:	3.58
IP(EA), eV:	-8.7(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-amino-2,5-dimethylphenyl)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC=C1N\2C(=O)CS/C2=N\N=C\C=C\C3=CN=C(N=C3)N(C)C4=CC=C(C=C4)OC(F)(F)F

DOS

IR

Vibrations