2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine

C12H7BF3NO2 — CID 101434288

IUPAC2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(B2Oc3ccccc3O2)c1F
InChIInChI=1S/C12H7BF3NO2/c1-6-9(14)11(17-12(16)10(6)15)13-18-7-4-2-3-5-8(7)19-13/h2-5H,1H3
InChIKeyJWUBVEXKFCGZBQ-UHFFFAOYSA-N
MW265.00 g/mol
LogP1.97
Rot. Bonds1

About 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine

2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine (PubChem CID 101434288) has the molecular formula C12H7BF3NO2 and a molecular weight of 265.00 g/mol. Its IUPAC name is 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine.

Molecular Properties

Compound Name2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine
PubChem CID101434288
Molecular FormulaC12H7BF3NO2
Molecular Weight265.00 g/mol
Exact Mass265.05
IUPAC Name2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(B2Oc3ccccc3O2)c1F
InChIInChI=1S/C12H7BF3NO2/c1-6-9(14)11(17-12(16)10(6)15)13-18-7-4-2-3-5-8(7)19-13/h2-5H,1H3
InChIKeyJWUBVEXKFCGZBQ-UHFFFAOYSA-N
XLogP1.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.00
LogP ≤ 51.97
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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Related Compounds

4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056880
2-(1,3,2-Benzodioxaborol-2-yl)-3,4,5,6-tetrafluoropyridine
CID 23624460
4-(1,3,2-Benzodioxaborol-2-yl)-2,3,5,6-tetrafluoropyridine
CID 23624461
2-(1,3,2-Benzodioxaborol-2-yl)-3,5,6-trifluoropyridine
CID 101434287
4-[2-(1,3,2-Benzodioxaborol-2-yl)ethyl]pyridine
CID 15478016
4-[1-(1,3,2-Benzodioxaborol-2-yl)ethyl]pyridine
CID 102304698

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine?
The IUPAC name of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine (CID 101434288) is 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine.
What is the SMILES notation for 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine?
The canonical SMILES for 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine is Cc1c(F)c(F)nc(B2Oc3ccccc3O2)c1F.
What is the InChIKey of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine?
The InChIKey is JWUBVEXKFCGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BF3NO2/c1-6-9(14)11(17-12(16)10(6)15)13-18-7-4-2-3-5-8(7)19-13/h2-5H,1H3.
What are the key properties of 2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine?
2-(1,3,2-benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine has a molecular weight of 265.00 g/mol, XLogP of 1.97, 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-trifluoro-4-methylpyridine is sourced from PubChem (CID 101434288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).