2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine

C20H14BrF2N3O — CID 174201202

About 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine

2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine (PubChem CID 174201202) has the molecular formula C20H14BrF2N3O and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine.

Molecular Properties

• Compound Name: 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
• PubChem CID: 174201202
• Molecular Formula: C20H14BrF2N3O
• Molecular Weight: 430.25 g/mol
• Exact Mass: 429.03
• IUPAC Name: 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
• SMILES: NC(Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(F)ccc12
• InChI: InChI=1S/C20H14BrF2N3O/c21-19-8-7-15(23)17(25-19)10-16(24)12-3-1-2-4-13(12)20-14-6-5-11(22)9-18(14)27-26-20/h1-9,16H,10,24H2
• InChIKey: FGAIWPGMADGMNL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.25
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?

The IUPAC name of 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine (CID 174201202) is 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine.

What is the SMILES notation for 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?

The canonical SMILES for 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine is NC(Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(F)ccc12.

What is the InChIKey of 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?

The InChIKey is FGAIWPGMADGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3O/c21-19-8-7-15(23)17(25-19)10-16(24)12-3-1-2-4-13(12)20-14-6-5-11(22)9-18(14)27-26-20/h1-9,16H,10,24H2.

What are the key properties of 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?

2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine has a molecular weight of 430.25 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine is sourced from PubChem (CID 174201202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).