(3-chloro-5-fluorophenyl)boronic acid;hydrochloride

C6H6BCl2FO2 — CID 155898818

IUPAC(3-chloro-5-fluorophenyl)boronic acid;hydrochloride
SMILESCl.OB(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C6H5BClFO2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3,10-11H;1H
InChIKeyJICVYNQDYCLBNX-UHFFFAOYSA-N
MW210.83 g/mol
LogP0.58
Rot. Bonds1

About (3-chloro-5-fluorophenyl)boronic acid;hydrochloride

(3-chloro-5-fluorophenyl)boronic acid;hydrochloride (PubChem CID 155898818) has the molecular formula C6H6BCl2FO2 and a molecular weight of 210.83 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)boronic acid;hydrochloride
PubChem CID155898818
Molecular FormulaC6H6BCl2FO2
Molecular Weight210.83 g/mol
Exact Mass209.98
IUPAC Name(3-chloro-5-fluorophenyl)boronic acid;hydrochloride
SMILESCl.OB(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C6H5BClFO2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3,10-11H;1H
InChIKeyJICVYNQDYCLBNX-UHFFFAOYSA-N
XLogP0.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.83
LogP ≤ 50.58
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-5-fluorophenyl)boronic acid;hydrochloride?
The IUPAC name of (3-chloro-5-fluorophenyl)boronic acid;hydrochloride (CID 155898818) is (3-chloro-5-fluorophenyl)boronic acid;hydrochloride.
What is the SMILES notation for (3-chloro-5-fluorophenyl)boronic acid;hydrochloride?
The canonical SMILES for (3-chloro-5-fluorophenyl)boronic acid;hydrochloride is Cl.OB(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of (3-chloro-5-fluorophenyl)boronic acid;hydrochloride?
The InChIKey is JICVYNQDYCLBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClFO2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3,10-11H;1H.
What are the key properties of (3-chloro-5-fluorophenyl)boronic acid;hydrochloride?
(3-chloro-5-fluorophenyl)boronic acid;hydrochloride has a molecular weight of 210.83 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)boronic acid;hydrochloride is sourced from PubChem (CID 155898818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).