[3-(trifluoromethyl)phenyl]boronic acid

C7H6BF3O2 — CID 2734388

IUPAC[3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
InChIKeyWOAORAPRPVIATR-UHFFFAOYSA-N
MW189.93 g/mol
LogP0.39
Rot. Bonds1

About [3-(trifluoromethyl)phenyl]boronic acid

[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 2734388) has the molecular formula C7H6BF3O2 and a molecular weight of 189.93 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID2734388
Molecular FormulaC7H6BF3O2
Molecular Weight189.93 g/mol
Exact Mass190.04
IUPAC Name[3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
InChIKeyWOAORAPRPVIATR-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'}

Analyze [3-(trifluoromethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-(trifluoromethyl)phenyl]boronic acid (CID 2734388) is [3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-(trifluoromethyl)phenyl]boronic acid is OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is WOAORAPRPVIATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H.
What are the key properties of [3-(trifluoromethyl)phenyl]boronic acid?
[3-(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 [3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 2734388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).