2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine

C11H5BF3NO2 — CID 101434287

IUPAC2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine
SMILESFc1cc(F)c(B2Oc3ccccc3O2)nc1F
InChIInChI=1S/C11H5BF3NO2/c13-6-5-7(14)11(15)16-10(6)12-17-8-3-1-2-4-9(8)18-12/h1-5H
InChIKeyCNSGKCVQLCEZIR-UHFFFAOYSA-N
MW250.97 g/mol
LogP1.67
Rot. Bonds1

About 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine

2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine (PubChem CID 101434287) has the molecular formula C11H5BF3NO2 and a molecular weight of 250.97 g/mol. Its IUPAC name is 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine.

Molecular Properties

Compound Name2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine
PubChem CID101434287
Molecular FormulaC11H5BF3NO2
Molecular Weight250.97 g/mol
Exact Mass251.04
IUPAC Name2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine
SMILESFc1cc(F)c(B2Oc3ccccc3O2)nc1F
InChIInChI=1S/C11H5BF3NO2/c13-6-5-7(14)11(15)16-10(6)12-17-8-3-1-2-4-9(8)18-12/h1-5H
InChIKeyCNSGKCVQLCEZIR-UHFFFAOYSA-N
XLogP1.67
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.97
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine?
The IUPAC name of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine (CID 101434287) is 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine.
What is the SMILES notation for 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine?
The canonical SMILES for 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine is Fc1cc(F)c(B2Oc3ccccc3O2)nc1F.
What is the InChIKey of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine?
The InChIKey is CNSGKCVQLCEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BF3NO2/c13-6-5-7(14)11(15)16-10(6)12-17-8-3-1-2-4-9(8)18-12/h1-5H.
What are the key properties of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine?
2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine has a molecular weight of 250.97 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoropyridine is sourced from PubChem (CID 101434287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).