2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C24H14BBrF8N4O4 — CID 161426927

IUPAC2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(Br)ncc1F.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6F4N2O.C6H5BF3NO2.C6H3BrFNO/c13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-6-1-4(3-10)5(8)2-9-6/h1-6H;1-3,12-13H;1-3H
InChIKeyVXMCXWRXYVYAID-UHFFFAOYSA-N
MW665.10 g/mol
LogP4.69
Rot. Bonds4

About 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 161426927) has the molecular formula C24H14BBrF8N4O4 and a molecular weight of 665.10 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID161426927
Molecular FormulaC24H14BBrF8N4O4
Molecular Weight665.10 g/mol
Exact Mass664.02
IUPAC Name2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(Br)ncc1F.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6F4N2O.C6H5BF3NO2.C6H3BrFNO/c13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-6-1-4(3-10)5(8)2-9-6/h1-6H;1-3,12-13H;1-3H
InChIKeyVXMCXWRXYVYAID-UHFFFAOYSA-N
XLogP4.69
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.10
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157050865
4-Bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 157064138
2-Chloro-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 157131465
5-Fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine
CID 157235483
2-Bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
CID 157372373
Sodium;benzaldehyde;2-bromopyridine;hydride;methylboronic acid;bis(2-methylpyridine);styrene
CID 157674572
CID 157677535
CID 157677535
Sodium;benzaldehyde;bromo-methyl-triphenyl-lambda5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene
CID 158360251
1-(5-Bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone
CID 158770694
2-Bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
CID 159317400
2-(5-Bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid
CID 159539747
Benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde
CID 159753015

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 161426927) is 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is O=Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1F.O=Cc1cc(Br)ncc1F.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is VXMCXWRXYVYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N2O.C6H5BF3NO2.C6H3BrFNO/c13-9-5-17-10(3-8(9)6-19)7-1-2-11(18-4-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-6-1-4(3-10)5(8)2-9-6/h1-6H;1-3,12-13H;1-3H.
What are the key properties of 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 665.10 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 161426927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).