[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid

C6H4BBrF3NO2 — CID 91882928

IUPAC[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(Br)nc1C(F)(F)F
InChIInChI=1S/C6H4BBrF3NO2/c8-4-2-1-3(7(13)14)5(12-4)6(9,10)11/h1-2,13-14H
InChIKeyBJRIUKNAIYAXFP-UHFFFAOYSA-N
MW269.81 g/mol
LogP0.54
Rot. Bonds1

About [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid

[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 91882928) has the molecular formula C6H4BBrF3NO2 and a molecular weight of 269.81 g/mol. Its IUPAC name is [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID91882928
Molecular FormulaC6H4BBrF3NO2
Molecular Weight269.81 g/mol
Exact Mass268.95
IUPAC Name[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(Br)nc1C(F)(F)F
InChIInChI=1S/C6H4BBrF3NO2/c8-4-2-1-3(7(13)14)5(12-4)6(9,10)11/h1-2,13-14H
InChIKeyBJRIUKNAIYAXFP-UHFFFAOYSA-N
XLogP0.54
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.81
LogP ≤ 50.54
H-Bond Donors ≤ 52
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 [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 91882928) is [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid is OB(O)c1ccc(Br)nc1C(F)(F)F.
What is the InChIKey of [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is BJRIUKNAIYAXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrF3NO2/c8-4-2-1-3(7(13)14)5(12-4)6(9,10)11/h1-2,13-14H.
What are the key properties of [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
[6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 269.81 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 91882928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).