[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid

C6H5BF3NO3 — CID 91882855

IUPAC[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
SMILESO=c1cc(C(F)(F)F)[nH]cc1B(O)O
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)5-1-4(12)3(2-11-5)7(13)14/h1-2,13-14H,(H,11,12)
InChIKeyHPTGCWWXDBDGRJ-UHFFFAOYSA-N
MW206.92 g/mol
LogP-0.93
Rot. Bonds1

About [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid

[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid (PubChem CID 91882855) has the molecular formula C6H5BF3NO3 and a molecular weight of 206.92 g/mol. Its IUPAC name is [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
PubChem CID91882855
Molecular FormulaC6H5BF3NO3
Molecular Weight206.92 g/mol
Exact Mass207.03
IUPAC Name[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
SMILESO=c1cc(C(F)(F)F)[nH]cc1B(O)O
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)5-1-4(12)3(2-11-5)7(13)14/h1-2,13-14H,(H,11,12)
InChIKeyHPTGCWWXDBDGRJ-UHFFFAOYSA-N
XLogP-0.93
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.92
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The IUPAC name of [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid (CID 91882855) is [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid.
What is the SMILES notation for [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The canonical SMILES for [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid is O=c1cc(C(F)(F)F)[nH]cc1B(O)O.
What is the InChIKey of [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The InChIKey is HPTGCWWXDBDGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3NO3/c8-6(9,10)5-1-4(12)3(2-11-5)7(13)14/h1-2,13-14H,(H,11,12).
What are the key properties of [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
[4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid has a molecular weight of 206.92 g/mol, XLogP of -0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid is sourced from PubChem (CID 91882855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).