[2-(trifluoromethyl)phenyl]boronic acid

C7H6BF3O2 — CID 2734387

IUPAC[2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChIKeyJNSBEPKGFVENFS-UHFFFAOYSA-N
MW189.93 g/mol
LogP0.39
Rot. Bonds1

About [2-(trifluoromethyl)phenyl]boronic acid

[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 2734387) has the molecular formula C7H6BF3O2 and a molecular weight of 189.93 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID2734387
Molecular FormulaC7H6BF3O2
Molecular Weight189.93 g/mol
Exact Mass190.04
IUPAC Name[2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChIKeyJNSBEPKGFVENFS-UHFFFAOYSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.93
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-(trifluoromethyl)phenyl]boronic acid (CID 2734387) is [2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-(trifluoromethyl)phenyl]boronic acid is OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is JNSBEPKGFVENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H.
What are the key properties of [2-(trifluoromethyl)phenyl]boronic acid?
[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 189.93 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 2734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).