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

C7H4BF3N2O2 — CID 91882930

IUPAC[6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESN#Cc1ccc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H4BF3N2O2/c9-7(10,11)6-5(8(14)15)2-1-4(3-12)13-6/h1-2,14-15H
InChIKeyQQAXYRZPWJAKQF-UHFFFAOYSA-N
MW215.93 g/mol
LogP-0.35
Rot. Bonds1

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

[6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 91882930) has the molecular formula C7H4BF3N2O2 and a molecular weight of 215.93 g/mol. Its IUPAC name is [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID91882930
Molecular FormulaC7H4BF3N2O2
Molecular Weight215.93 g/mol
Exact Mass216.03
IUPAC Name[6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESN#Cc1ccc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H4BF3N2O2/c9-7(10,11)6-5(8(14)15)2-1-4(3-12)13-6/h1-2,14-15H
InChIKeyQQAXYRZPWJAKQF-UHFFFAOYSA-N
XLogP-0.35
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.93
LogP ≤ 5-0.35
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-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 91882930) is [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid is N#Cc1ccc(B(O)O)c(C(F)(F)F)n1.
What is the InChIKey of [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is QQAXYRZPWJAKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF3N2O2/c9-7(10,11)6-5(8(14)15)2-1-4(3-12)13-6/h1-2,14-15H.
What are the key properties of [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid?
[6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 215.93 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-2-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 91882930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).