(6-chloro-2-fluoro-3-methylphenyl)boronic acid

C7H7BClFO2 — CID 3664842

IUPAC(6-chloro-2-fluoro-3-methylphenyl)boronic acid
SMILESCc1ccc(Cl)c(B(O)O)c1F
InChIInChI=1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKeyOXBULPFGOYOICC-UHFFFAOYSA-N
MW188.39 g/mol
LogP0.47
Rot. Bonds1

About (6-chloro-2-fluoro-3-methylphenyl)boronic acid

(6-chloro-2-fluoro-3-methylphenyl)boronic acid (PubChem CID 3664842) has the molecular formula C7H7BClFO2 and a molecular weight of 188.39 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-methylphenyl)boronic acid.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-methylphenyl)boronic acid
PubChem CID3664842
Molecular FormulaC7H7BClFO2
Molecular Weight188.39 g/mol
Exact Mass188.02
IUPAC Name(6-chloro-2-fluoro-3-methylphenyl)boronic acid
SMILESCc1ccc(Cl)c(B(O)O)c1F
InChIInChI=1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKeyOXBULPFGOYOICC-UHFFFAOYSA-N
XLogP0.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.39
LogP ≤ 50.47
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 (6-chloro-2-fluoro-3-methylphenyl)boronic acid?
The IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)boronic acid (CID 3664842) is (6-chloro-2-fluoro-3-methylphenyl)boronic acid.
What is the SMILES notation for (6-chloro-2-fluoro-3-methylphenyl)boronic acid?
The canonical SMILES for (6-chloro-2-fluoro-3-methylphenyl)boronic acid is Cc1ccc(Cl)c(B(O)O)c1F.
What is the InChIKey of (6-chloro-2-fluoro-3-methylphenyl)boronic acid?
The InChIKey is OXBULPFGOYOICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3.
What are the key properties of (6-chloro-2-fluoro-3-methylphenyl)boronic acid?
(6-chloro-2-fluoro-3-methylphenyl)boronic acid has a molecular weight of 188.39 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-methylphenyl)boronic acid is sourced from PubChem (CID 3664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).