(3-chloro-4-fluorophenyl)boronic acid

C6H5BClFO2 — CID 2734660

IUPAC(3-chloro-4-fluorophenyl)boronic acid
SMILESOB(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
InChIKeyWJDZZXIDQYKVDG-UHFFFAOYSA-N
MW174.37 g/mol
LogP0.16
Rot. Bonds1

About (3-chloro-4-fluorophenyl)boronic acid

(3-chloro-4-fluorophenyl)boronic acid (PubChem CID 2734660) has the molecular formula C6H5BClFO2 and a molecular weight of 174.37 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)boronic acid
PubChem CID2734660
Molecular FormulaC6H5BClFO2
Molecular Weight174.37 g/mol
Exact Mass174.01
IUPAC Name(3-chloro-4-fluorophenyl)boronic acid
SMILESOB(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
InChIKeyWJDZZXIDQYKVDG-UHFFFAOYSA-N
XLogP0.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.37
LogP ≤ 50.16
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 (3-chloro-4-fluorophenyl)boronic acid?
The IUPAC name of (3-chloro-4-fluorophenyl)boronic acid (CID 2734660) is (3-chloro-4-fluorophenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-fluorophenyl)boronic acid?
The canonical SMILES for (3-chloro-4-fluorophenyl)boronic acid is OB(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)boronic acid?
The InChIKey is WJDZZXIDQYKVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H.
What are the key properties of (3-chloro-4-fluorophenyl)boronic acid?
(3-chloro-4-fluorophenyl)boronic acid has a molecular weight of 174.37 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)boronic acid is sourced from PubChem (CID 2734660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).