[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid

C6H5BF3NO3 — CID 91882762

IUPAC[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
SMILESO=c1[nH]cc(B(O)O)cc1C(F)(F)F
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)4-1-3(7(13)14)2-11-5(4)12/h1-2,13-14H,(H,11,12)
InChIKeyFTNSVQKTQNKOHC-UHFFFAOYSA-N
MW206.92 g/mol
LogP-0.93
Rot. Bonds1

About [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid

[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid (PubChem CID 91882762) has the molecular formula C6H5BF3NO3 and a molecular weight of 206.92 g/mol. Its IUPAC name is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
PubChem CID91882762
Molecular FormulaC6H5BF3NO3
Molecular Weight206.92 g/mol
Exact Mass207.03
IUPAC Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid
SMILESO=c1[nH]cc(B(O)O)cc1C(F)(F)F
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)4-1-3(7(13)14)2-11-5(4)12/h1-2,13-14H,(H,11,12)
InChIKeyFTNSVQKTQNKOHC-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'}

Analyze [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The IUPAC name of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid (CID 91882762) is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid.
What is the SMILES notation for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The canonical SMILES for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid is O=c1[nH]cc(B(O)O)cc1C(F)(F)F.
What is the InChIKey of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
The InChIKey is FTNSVQKTQNKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3NO3/c8-6(9,10)4-1-3(7(13)14)2-11-5(4)12/h1-2,13-14H,(H,11,12).
What are the key properties of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid?
[6-oxo-5-(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 [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]boronic acid is sourced from PubChem (CID 91882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).