3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid

C13H15FO3 — CID 117348785

IUPAC3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1F)CCO2)C(=O)O
InChIInChI=1S/C13H15FO3/c1-13(2,12(15)16)7-8-3-4-10-9(11(8)14)5-6-17-10/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyMSFOCBNLMIBKGI-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.41
Rot. Bonds3

About 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid

3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117348785) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117348785
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1F)CCO2)C(=O)O
InChIInChI=1S/C13H15FO3/c1-13(2,12(15)16)7-8-3-4-10-9(11(8)14)5-6-17-10/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyMSFOCBNLMIBKGI-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 82374515
(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)methanesulfonyl chloride
CID 117380021
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117393595
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)acetic acid
CID 117285919
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid (CID 117348785) is 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2c(c1F)CCO2)C(=O)O.
What is the InChIKey of 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is MSFOCBNLMIBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2,12(15)16)7-8-3-4-10-9(11(8)14)5-6-17-10/h3-4H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117348785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).