(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid

C7H6BCl2FO2 — CID 131676872

IUPAC(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid
SMILESCc1cc(F)c(B(O)O)c(Cl)c1Cl
InChIInChI=1S/C7H6BCl2FO2/c1-3-2-4(11)5(8(12)13)7(10)6(3)9/h2,12-13H,1H3
InChIKeyYQRVWJNOUBYNBB-UHFFFAOYSA-N
MW222.84 g/mol
LogP1.12
Rot. Bonds1

About (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid

(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid (PubChem CID 131676872) has the molecular formula C7H6BCl2FO2 and a molecular weight of 222.84 g/mol. Its IUPAC name is (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid
PubChem CID131676872
Molecular FormulaC7H6BCl2FO2
Molecular Weight222.84 g/mol
Exact Mass221.98
IUPAC Name(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid
SMILESCc1cc(F)c(B(O)O)c(Cl)c1Cl
InChIInChI=1S/C7H6BCl2FO2/c1-3-2-4(11)5(8(12)13)7(10)6(3)9/h2,12-13H,1H3
InChIKeyYQRVWJNOUBYNBB-UHFFFAOYSA-N
XLogP1.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.84
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid?
The IUPAC name of (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid (CID 131676872) is (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid.
What is the SMILES notation for (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid?
The canonical SMILES for (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid is Cc1cc(F)c(B(O)O)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid?
The InChIKey is YQRVWJNOUBYNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BCl2FO2/c1-3-2-4(11)5(8(12)13)7(10)6(3)9/h2,12-13H,1H3.
What are the key properties of (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid?
(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid has a molecular weight of 222.84 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid is sourced from PubChem (CID 131676872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).