2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine

C20H14BBrF4N4O2 — CID 157372373

IUPAC2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
SMILESBrc1ccccn1.Fc1ccc(-c2ccccn2)c(F)n1.OB(O)c1ccc(F)nc1F
InChIInChI=1S/C10H6F2N2.C5H4BF2NO2.C5H4BrN/c11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;7-4-2-1-3(6(10)11)5(8)9-4;6-5-3-1-2-4-7-5/h1-6H;1-2,10-11H;1-4H
InChIKeyBJXMIBQFFLGPEQ-UHFFFAOYSA-N
MW509.07 g/mol
LogP3.31
Rot. Bonds2

About 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine

2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine (PubChem CID 157372373) has the molecular formula C20H14BBrF4N4O2 and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
PubChem CID157372373
Molecular FormulaC20H14BBrF4N4O2
Molecular Weight509.07 g/mol
Exact Mass508.03
IUPAC Name2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
SMILESBrc1ccccn1.Fc1ccc(-c2ccccn2)c(F)n1.OB(O)c1ccc(F)nc1F
InChIInChI=1S/C10H6F2N2.C5H4BF2NO2.C5H4BrN/c11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;7-4-2-1-3(6(10)11)5(8)9-4;6-5-3-1-2-4-7-5/h1-6H;1-2,10-11H;1-4H
InChIKeyBJXMIBQFFLGPEQ-UHFFFAOYSA-N
XLogP3.31
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nemertelline
CID 3042423
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148
Tris(4-pyridyl)pyridine
CID 46317141
Quaterpyridine
CID 53629820
5-Bromo-2-(6-pyridin-3-yl-3-pyridinyl)pyridine
CID 90182458
4-(6-Bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
CID 90918546
p-Bromophenylterpyridine
CID 129654451
Pyridinyl terpyridine
CID 129850441
2-Fluoro-3-[6-[2-[6-(2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]pyridine
CID 57615531
2-Fluoro-5-[6-[2-[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]pyridine
CID 57615653
2-Bromo-6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57795056
5-Bromo-2-[5-(5-bromo-2-pyridinyl)-2,4-difluorophenyl]pyridine
CID 59621408

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine?
The IUPAC name of 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine (CID 157372373) is 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine.
What is the SMILES notation for 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine?
The canonical SMILES for 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine is Brc1ccccn1.Fc1ccc(-c2ccccn2)c(F)n1.OB(O)c1ccc(F)nc1F.
What is the InChIKey of 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine?
The InChIKey is BJXMIBQFFLGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2.C5H4BF2NO2.C5H4BrN/c11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;7-4-2-1-3(6(10)11)5(8)9-4;6-5-3-1-2-4-7-5/h1-6H;1-2,10-11H;1-4H.
What are the key properties of 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine?
2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine has a molecular weight of 509.07 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine is sourced from PubChem (CID 157372373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).