[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride

C6H6BClF3NO2 — CID 67218913

IUPAC[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H5BF3NO2.ClH/c8-6(9,10)4-1-5(7(12)13)3-11-2-4;/h1-3,12-13H;1H
InChIKeyPLKUDICUZDFJJT-UHFFFAOYSA-N
MW227.38 g/mol
LogP0.20
Rot. Bonds1

About [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride

[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride (PubChem CID 67218913) has the molecular formula C6H6BClF3NO2 and a molecular weight of 227.38 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride
PubChem CID67218913
Molecular FormulaC6H6BClF3NO2
Molecular Weight227.38 g/mol
Exact Mass227.01
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C6H5BF3NO2.ClH/c8-6(9,10)4-1-5(7(12)13)3-11-2-4;/h1-3,12-13H;1H
InChIKeyPLKUDICUZDFJJT-UHFFFAOYSA-N
XLogP0.20
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride (CID 67218913) is [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride is Cl.OB(O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride?
The InChIKey is PLKUDICUZDFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3NO2.ClH/c8-6(9,10)4-1-5(7(12)13)3-11-2-4;/h1-3,12-13H;1H.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride?
[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride has a molecular weight of 227.38 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride is sourced from PubChem (CID 67218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).