[4-chloro-3-(trifluoromethyl)phenyl]boronic acid

C7H5BClF3O2 — CID 2782671

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
InChIKeyXHKNQBNGLMOTDB-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.04
Rot. Bonds1

About [4-chloro-3-(trifluoromethyl)phenyl]boronic acid

[4-chloro-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 2782671) has the molecular formula C7H5BClF3O2 and a molecular weight of 224.37 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID2782671
Molecular FormulaC7H5BClF3O2
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
InChIKeyXHKNQBNGLMOTDB-UHFFFAOYSA-N
XLogP1.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-chloro-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 [4-chloro-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]boronic acid (CID 2782671) is [4-chloro-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]boronic acid is OB(O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is XHKNQBNGLMOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]boronic acid?
[4-chloro-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 224.37 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 2782671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).