Geometry & MOs

Info

ID:

317881

PubChem CID:

126647115

Reduced:

O7N8C49H52 (1)

Stoich.:

A7B8C49D52 (1)

Weight, g/mol:

376.103261

ΔHf, kcal/mol:

-162.64

Dipole, Da:

4.69

IP(EA), eV:

 -8.65(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(2-fluorophenyl)ethane-1,2-diamine

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC)OC8=CC=CC=C8)NC(=O)OC

DOS

IR

Vibrations