Geometry & MOs

Info

ID:	308882
PubChem CID:	126531765
Reduced:	ClOF4N6H17C24 (1)
Stoich.:	ABC4D6E17F24 (1)
Weight, g/mol:	516.153988
ΔH_f, kcal/mol:	-99.37
Dipole, Da:	1.96
IP(EA), eV:	-9.48(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[3-chloro-4-[1-[4-(trifluoromethoxy)phenyl]propan-2-ylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC(C)(C1=NC=C(C=N1)C2=C(C=C3C(=N2)C(=C(C=N3)Cl)N[C@H](C4=C(C=CC(=C4)C#N)F)C(F)F)F)O

DOS

IR

Vibrations