3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid

C14H17FO3 — CID 117097136

IUPAC3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2c(cc1F)OC(C)(C)C2
InChIInChI=1S/C14H17FO3/c1-8(4-13(16)17)10-5-9-7-14(2,3)18-12(9)6-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,16,17)
InChIKeyRWOSCWHXFHAUAA-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.12
Rot. Bonds3

About 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid

3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid (PubChem CID 117097136) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
PubChem CID117097136
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2c(cc1F)OC(C)(C)C2
InChIInChI=1S/C14H17FO3/c1-8(4-13(16)17)10-5-9-7-14(2,3)18-12(9)6-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,16,17)
InChIKeyRWOSCWHXFHAUAA-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
CID 4332683
Furofenac
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methyl 2-(2,2-dimethyl-2H-chromen-6-yl)acetate
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3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
CID 16736954
3-(4-Butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
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5-methyl-3-phenyl-1-benzofuran-2(3H)-one
CID 3504521
6-cyclohexyl-5-methyl-3H-1-benzofuran-2-one
CID 44282957
3-{4-[(2''-Fluorobiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 51350274
3-(3-Methyl-4-phenylmethoxyphenyl)propanoic acid
CID 57839754
3-(4-Methoxy-3-methylphenyl)propanoic acid
CID 5237641
4-Methoxy-3-methylphenylacetic acid
CID 138276

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid (CID 117097136) is 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid is CC(CC(=O)O)c1cc2c(cc1F)OC(C)(C)C2.
What is the InChIKey of 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The InChIKey is RWOSCWHXFHAUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-8(4-13(16)17)10-5-9-7-14(2,3)18-12(9)6-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 117097136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).