Geometry & MOs

Info

ID:	336560
PubChem CID:	127255567
Reduced:	ClF3N4H8C11 (1)
Stoich.:	AB3C4D8E11 (1)
Weight, g/mol:	501.210008
ΔH_f, kcal/mol:	-104.18
Dipole, Da:	6.1
IP(EA), eV:	-8.83(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)Cl)C(F)(F)F)N

DOS

IR

Vibrations