1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone

C14H8Br2F6N2O2 — CID 167566210

About 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone

1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone (PubChem CID 167566210) has the molecular formula C14H8Br2F6N2O2 and a molecular weight of 510.03 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
• PubChem CID: 167566210
• Molecular Formula: C14H8Br2F6N2O2
• Molecular Weight: 510.03 g/mol
• Exact Mass: 507.89
• IUPAC Name: 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
• SMILES: O=C(c1ccc(Br)nc1)C(F)(F)F.OC(c1ccc(Br)nc1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO.C7H3BrF3NO/c2*8-5-2-1-4(3-12-5)6(13)7(9,10)11/h1-3,6,13H;1-3H
• InChIKey: FHXDWAIMMUZYET-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.03
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 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?

The IUPAC name of 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone (CID 167566210) is 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?

The canonical SMILES for 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone is O=C(c1ccc(Br)nc1)C(F)(F)F.OC(c1ccc(Br)nc1)C(F)(F)F.

What is the InChIKey of 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?

The InChIKey is FHXDWAIMMUZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO.C7H3BrF3NO/c2*8-5-2-1-4(3-12-5)6(13)7(9,10)11/h1-3,6,13H;1-3H.

What are the key properties of 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?

1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone has a molecular weight of 510.03 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167566210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).