3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid

C11H13FO4 — CID 117328479

IUPAC3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(O)c(O)c1F
InChIInChI=1S/C11H13FO4/c1-11(2,5-8(14)15)6-3-4-7(13)10(16)9(6)12/h3-4,13,16H,5H2,1-2H3,(H,14,15)
InChIKeyFTQJRYPWYMZIJX-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.99
Rot. Bonds3

About 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid

3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117328479) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
PubChem CID117328479
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(O)c(O)c1F
InChIInChI=1S/C11H13FO4/c1-11(2,5-8(14)15)6-3-4-7(13)10(16)9(6)12/h3-4,13,16H,5H2,1-2H3,(H,14,15)
InChIKeyFTQJRYPWYMZIJX-UHFFFAOYSA-N
XLogP1.99
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117344424
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid (CID 117328479) is 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(O)c(O)c1F.
What is the InChIKey of 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is FTQJRYPWYMZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-11(2,5-8(14)15)6-3-4-7(13)10(16)9(6)12/h3-4,13,16H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid?
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 228.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117328479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).