3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid

C13H13FO3 — CID 117344424

IUPAC3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2occc2c1F
InChIInChI=1S/C13H13FO3/c1-13(2,7-11(15)16)9-3-4-10-8(12(9)14)5-6-17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMQTRTFXWMJELSK-UHFFFAOYSA-N
MW236.24 g/mol
LogP3.32
Rot. Bonds3

About 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid

3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid (PubChem CID 117344424) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
PubChem CID117344424
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2occc2c1F
InChIInChI=1S/C13H13FO3/c1-13(2,7-11(15)16)9-3-4-10-8(12(9)14)5-6-17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMQTRTFXWMJELSK-UHFFFAOYSA-N
XLogP3.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454306
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid (CID 117344424) is 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2occc2c1F.
What is the InChIKey of 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The InChIKey is MQTRTFXWMJELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c1-13(2,7-11(15)16)9-3-4-10-8(12(9)14)5-6-17-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid?
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid has a molecular weight of 236.24 g/mol, XLogP of 3.32, 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-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117344424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).