3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C24H22BBrF2N2O2 — CID 157307084

About 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 157307084) has the molecular formula C24H22BBrF2N2O2 and a molecular weight of 499.16 g/mol. Its IUPAC name is 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 157307084
• Molecular Formula: C24H22BBrF2N2O2
• Molecular Weight: 499.16 g/mol
• Exact Mass: 498.09
• IUPAC Name: 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: CC1(C)OB(c2cnc3ccc(F)cc3c2)OC1(C)C.Fc1ccc2ncc(Br)cc2c1
• InChI: InChI=1S/C15H17BFNO2.C9H5BrFN/c1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11;10-7-3-6-4-8(11)1-2-9(6)12-5-7/h5-9H,1-4H3;1-5H
• InChIKey: BCPMYVZGYRWJJT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 157307084) is 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2cnc3ccc(F)cc3c2)OC1(C)C.Fc1ccc2ncc(Br)cc2c1.

What is the InChIKey of 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is BCPMYVZGYRWJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BFNO2.C9H5BrFN/c1-14(2)15(3,4)20-16(19-14)11-7-10-8-12(17)5-6-13(10)18-9-11;10-7-3-6-4-8(11)1-2-9(6)12-5-7/h5-9H,1-4H3;1-5H.

What are the key properties of 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 499.16 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-fluoroquinoline;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 157307084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).