3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid

C12H11FO3 — CID 83910707

IUPAC3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2ccc(F)cc2c1CCC(=O)O
InChIInChI=1S/C12H11FO3/c1-7-9(3-5-12(14)15)10-6-8(13)2-4-11(10)16-7/h2,4,6H,3,5H2,1H3,(H,14,15)
InChIKeyIPWDGWRFGKBHGT-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.90
Rot. Bonds3

About 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid

3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid (PubChem CID 83910707) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
PubChem CID83910707
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2ccc(F)cc2c1CCC(=O)O
InChIInChI=1S/C12H11FO3/c1-7-9(3-5-12(14)15)10-6-8(13)2-4-11(10)16-7/h2,4,6H,3,5H2,1H3,(H,14,15)
InChIKeyIPWDGWRFGKBHGT-UHFFFAOYSA-N
XLogP2.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid (CID 83910707) is 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid is Cc1oc2ccc(F)cc2c1CCC(=O)O.
What is the InChIKey of 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The InChIKey is IPWDGWRFGKBHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-7-9(3-5-12(14)15)10-6-8(13)2-4-11(10)16-7/h2,4,6H,3,5H2,1H3,(H,14,15).
What are the key properties of 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid has a molecular weight of 222.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 83910707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).