[5-chloro-2-(trifluoromethyl)phenyl]boronic acid

C7H5BClF3O2 — CID 46736817

IUPAC[5-chloro-2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C7H5BClF3O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H
InChIKeyILPIBSAMAZDGRC-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.04
Rot. Bonds1

About [5-chloro-2-(trifluoromethyl)phenyl]boronic acid

[5-chloro-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 46736817) has the molecular formula C7H5BClF3O2 and a molecular weight of 224.37 g/mol. Its IUPAC name is [5-chloro-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID46736817
Molecular FormulaC7H5BClF3O2
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC Name[5-chloro-2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C7H5BClF3O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H
InChIKeyILPIBSAMAZDGRC-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'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [5-chloro-2-(trifluoromethyl)phenyl]boronic acid (CID 46736817) is [5-chloro-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [5-chloro-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [5-chloro-2-(trifluoromethyl)phenyl]boronic acid is OB(O)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of [5-chloro-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is ILPIBSAMAZDGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClF3O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H.
What are the key properties of [5-chloro-2-(trifluoromethyl)phenyl]boronic acid?
[5-chloro-2-(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 [5-chloro-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 46736817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).