3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid

C9H9FO4 — CID 84775687

IUPAC3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1c(O)ccc(O)c1F
InChIInChI=1S/C9H9FO4/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h2-3,11-12H,1,4H2,(H,13,14)
InChIKeyFXPUAFXJGJVVSE-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.25
Rot. Bonds3

About 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid

3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid (PubChem CID 84775687) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
PubChem CID84775687
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1c(O)ccc(O)c1F
InChIInChI=1S/C9H9FO4/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h2-3,11-12H,1,4H2,(H,13,14)
InChIKeyFXPUAFXJGJVVSE-UHFFFAOYSA-N
XLogP1.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84797137
3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 127018913
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
CID 153427168
3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid (CID 84775687) is 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid is O=C(O)CCc1c(O)ccc(O)c1F.
What is the InChIKey of 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The InChIKey is FXPUAFXJGJVVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h2-3,11-12H,1,4H2,(H,13,14).
What are the key properties of 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid has a molecular weight of 200.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 84775687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).