(2,4,6-trifluoro-3-methylphenyl)boronic acid

C7H6BF3O2 — CID 24901772

IUPAC(2,4,6-trifluoro-3-methylphenyl)boronic acid
SMILESCc1c(F)cc(F)c(B(O)O)c1F
InChIInChI=1S/C7H6BF3O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2,12-13H,1H3
InChIKeyATGZNBFLYKFGLK-UHFFFAOYSA-N
MW189.93 g/mol
LogP0.09
Rot. Bonds1

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

(2,4,6-trifluoro-3-methylphenyl)boronic acid (PubChem CID 24901772) has the molecular formula C7H6BF3O2 and a molecular weight of 189.93 g/mol. Its IUPAC name is (2,4,6-trifluoro-3-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2,4,6-trifluoro-3-methylphenyl)boronic acid
PubChem CID24901772
Molecular FormulaC7H6BF3O2
Molecular Weight189.93 g/mol
Exact Mass190.04
IUPAC Name(2,4,6-trifluoro-3-methylphenyl)boronic acid
SMILESCc1c(F)cc(F)c(B(O)O)c1F
InChIInChI=1S/C7H6BF3O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2,12-13H,1H3
InChIKeyATGZNBFLYKFGLK-UHFFFAOYSA-N
XLogP0.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.93
LogP ≤ 50.09
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 (2,4,6-trifluoro-3-methylphenyl)boronic acid?
The IUPAC name of (2,4,6-trifluoro-3-methylphenyl)boronic acid (CID 24901772) is (2,4,6-trifluoro-3-methylphenyl)boronic acid.
What is the SMILES notation for (2,4,6-trifluoro-3-methylphenyl)boronic acid?
The canonical SMILES for (2,4,6-trifluoro-3-methylphenyl)boronic acid is Cc1c(F)cc(F)c(B(O)O)c1F.
What is the InChIKey of (2,4,6-trifluoro-3-methylphenyl)boronic acid?
The InChIKey is ATGZNBFLYKFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O2/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2,12-13H,1H3.
What are the key properties of (2,4,6-trifluoro-3-methylphenyl)boronic acid?
(2,4,6-trifluoro-3-methylphenyl)boronic acid has a molecular weight of 189.93 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluoro-3-methylphenyl)boronic acid is sourced from PubChem (CID 24901772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).