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

C12H11FO3 — CID 117119169

IUPAC2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1coc2cccc(F)c12
InChIInChI=1S/C12H11FO3/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-6H,1-2H3,(H,14,15)
InChIKeyHNQQBCYOJJVBAG-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.93
Rot. Bonds2

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

2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid (PubChem CID 117119169) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
PubChem CID117119169
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Name2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1coc2cccc(F)c12
InChIInChI=1S/C12H11FO3/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-6H,1-2H3,(H,14,15)
InChIKeyHNQQBCYOJJVBAG-UHFFFAOYSA-N
XLogP2.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117123001
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117119182
sodium;2-(2-fluorophenyl)-2-methylpropanoic acid;hydride
CID 173208060
1-(4-fluoro-1-benzofuran-3-yl)-N,N-dimethylmethanamine
CID 117170265
2-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 84733376
2-(8-fluoro-1-methyl-2-oxoquinolin-3-yl)-2-methylpropanoic acid
CID 84639153
2-methyl-2-(2-methyl-1-benzofuran-4-yl)propanoic acid
CID 117204322
4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117170459
2-(7-fluoro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 114732727
(4-fluoro-1-benzofuran-3-yl)methyl formate
CID 91150142
2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylpropanoic acid
CID 165489781

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid (CID 117119169) is 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1coc2cccc(F)c12.
What is the InChIKey of 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The InChIKey is HNQQBCYOJJVBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-12(2,11(14)15)7-6-16-9-5-3-4-8(13)10(7)9/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid?
2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid has a molecular weight of 222.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).