3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid

C12H11FO3 — CID 117119182

IUPAC3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1coc2cccc(F)c12)C(=O)O
InChIInChI=1S/C12H11FO3/c1-7(12(14)15)5-8-6-16-10-4-2-3-9(13)11(8)10/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyNQTKGWIUSSJFES-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid

3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid (PubChem CID 117119182) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
PubChem CID117119182
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Name3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1coc2cccc(F)c12)C(=O)O
InChIInChI=1S/C12H11FO3/c1-7(12(14)15)5-8-6-16-10-4-2-3-9(13)11(8)10/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyNQTKGWIUSSJFES-UHFFFAOYSA-N
XLogP2.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid (CID 117119182) is 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid is CC(Cc1coc2cccc(F)c12)C(=O)O.
What is the InChIKey of 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The InChIKey is NQTKGWIUSSJFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-7(12(14)15)5-8-6-16-10-4-2-3-9(13)11(8)10/h2-4,6-7H,5H2,1H3,(H,14,15).
What are the key properties of 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid has a molecular weight of 222.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).