1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone

C28H22BBrF6N2O4 — CID 158441090

About 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone

1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone (PubChem CID 158441090) has the molecular formula C28H22BBrF6N2O4 and a molecular weight of 655.20 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
• PubChem CID: 158441090
• Molecular Formula: C28H22BBrF6N2O4
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.08
• IUPAC Name: 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
• SMILES: CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.CC(=O)c1cccc(Br)n1.OB(O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C14H10F3NO.C7H6BF3O2.C7H6BrNO/c1-9(19)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5(10)6-3-2-4-7(8)9-6/h2-8H,1H3;1-4,12-13H;2-4H,1H3
• InChIKey: HCUYBKDVJCKNMF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?

The IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone (CID 158441090) is 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)n1.CC(=O)c1cccc(Br)n1.OB(O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?

The InChIKey is HCUYBKDVJCKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO.C7H6BF3O2.C7H6BrNO/c1-9(19)12-6-3-7-13(18-12)10-4-2-5-11(8-10)14(15,16)17;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5(10)6-3-2-4-7(8)9-6/h2-8H,1H3;1-4,12-13H;2-4H,1H3.

What are the key properties of 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone?

1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone has a molecular weight of 655.20 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-pyridinyl)ethanone;[3-(trifluoromethyl)phenyl]boronic acid;1-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 158441090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).