[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid

C6H5BF3NO3 — CID 53302034

IUPAC[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid
SMILESOB(O)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)5-2-1-4(3-11-5)14-7(12)13/h1-3,12-13H
InChIKeyPYZHRBUCWJGUSN-UHFFFAOYSA-N
MW206.92 g/mol
LogP0.45
Rot. Bonds2

About [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid

[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid (PubChem CID 53302034) has the molecular formula C6H5BF3NO3 and a molecular weight of 206.92 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid
PubChem CID53302034
Molecular FormulaC6H5BF3NO3
Molecular Weight206.92 g/mol
Exact Mass207.03
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid
SMILESOB(O)Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C6H5BF3NO3/c8-6(9,10)5-2-1-4(3-11-5)14-7(12)13/h1-3,12-13H
InChIKeyPYZHRBUCWJGUSN-UHFFFAOYSA-N
XLogP0.45
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.92
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid (CID 53302034) is [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid is OB(O)Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid?
The InChIKey is PYZHRBUCWJGUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3NO3/c8-6(9,10)5-2-1-4(3-11-5)14-7(12)13/h1-3,12-13H.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid?
[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid has a molecular weight of 206.92 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid is sourced from PubChem (CID 53302034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).