5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile

C64H57BCl6F3N9O3 — CID 158712218

About 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile

5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile (PubChem CID 158712218) has the molecular formula C64H57BCl6F3N9O3 and a molecular weight of 1280.74 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
• PubChem CID: 158712218
• Molecular Formula: C64H57BCl6F3N9O3
• Molecular Weight: 1280.74 g/mol
• Exact Mass: 1277.28
• IUPAC Name: 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
• SMILES: CC(C)c1nc2c(Cl)cccc2nc1-c1cccc(F)c1.CC(C)c1nc2c(Cl)cccc2nc1Cl.CC(C)c1nc2cccc(Cl)c2nc1-c1cccc(F)c1.CC(C)c1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1cccc(F)c1
• InChI: InChI=1S/2C17H14ClFN2.2C11H10Cl2N2.C6H6BFO2.C2H3NO/c1-10(2)15-16(11-5-3-6-12(19)9-11)20-14-8-4-7-13(18)17(14)21-15;1-10(2)15-16(11-5-3-6-12(19)9-11)21-17-13(18)7-4-8-14(17)20-15;1-6(2)9-11(13)14-8-5-3-4-7(12)10(8)15-9;1-6(2)9-11(13)15-10-7(12)4-3-5-8(10)14-9;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4/h2*3-10H,1-2H3;2*3-6H,1-2H3;1-4,9-10H;4H,2H2
• InChIKey: IIWGVVDMRNEPJU-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 187.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.74
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?

The IUPAC name of 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile (CID 158712218) is 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile.

What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?

The canonical SMILES for 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile is CC(C)c1nc2c(Cl)cccc2nc1-c1cccc(F)c1.CC(C)c1nc2c(Cl)cccc2nc1Cl.CC(C)c1nc2cccc(Cl)c2nc1-c1cccc(F)c1.CC(C)c1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1cccc(F)c1.

What is the InChIKey of 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?

The InChIKey is IIWGVVDMRNEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14ClFN2.2C11H10Cl2N2.C6H6BFO2.C2H3NO/c1-10(2)15-16(11-5-3-6-12(19)9-11)20-14-8-4-7-13(18)17(14)21-15;1-10(2)15-16(11-5-3-6-12(19)9-11)21-17-13(18)7-4-8-14(17)20-15;1-6(2)9-11(13)14-8-5-3-4-7(12)10(8)15-9;1-6(2)9-11(13)15-10-7(12)4-3-5-8(10)14-9;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4/h2*3-10H,1-2H3;2*3-6H,1-2H3;1-4,9-10H;4H,2H2.

What are the key properties of 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?

5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile has a molecular weight of 1280.74 g/mol, XLogP of 17.55, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile is sourced from PubChem (CID 158712218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).