5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C28H21BBrClF9N7O2 — CID 158717857

About 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 158717857) has the molecular formula C28H21BBrClF9N7O2 and a molecular weight of 784.67 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 158717857
• Molecular Formula: C28H21BBrClF9N7O2
• Molecular Weight: 784.67 g/mol
• Exact Mass: 783.06
• IUPAC Name: 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
• SMILES: FC(F)(F)c1ccc(Br)cn1.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.Nc1cccc(Cl)n1.OB(O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C11H8F3N3.C6H5BF3NO2.C6H3BrF3N.C5H5ClN2/c12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-4-1-2-5(11-3-4)6(8,9)10;6-4-2-1-3-5(7)8-4/h1-6H,(H2,15,17);1-3,12-13H;1-3H;1-3H,(H2,7,8)
• InChIKey: IJNUIIHYBOXKBP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 156.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.67
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 158717857) is 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is FC(F)(F)c1ccc(Br)cn1.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.Nc1cccc(Cl)n1.OB(O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The InChIKey is IJNUIIHYBOXKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3.C6H5BF3NO2.C6H3BrF3N.C5H5ClN2/c12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-4-1-2-5(11-3-4)6(8,9)10;6-4-2-1-3-5(7)8-4/h1-6H,(H2,15,17);1-3,12-13H;1-3H;1-3H,(H2,7,8).

What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 784.67 g/mol, XLogP of 6.70, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 158717857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).