3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid

C9H8ClFO4 — CID 84797137

IUPAC3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C9H8ClFO4/c10-5-3-6(12)8(11)4(9(5)15)1-2-7(13)14/h3,12,15H,1-2H2,(H,13,14)
InChIKeySJYHKGDYDCXTIY-UHFFFAOYSA-N
MW234.61 g/mol
LogP1.91
Rot. Bonds3

About 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid

3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid (PubChem CID 84797137) has the molecular formula C9H8ClFO4 and a molecular weight of 234.61 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
PubChem CID84797137
Molecular FormulaC9H8ClFO4
Molecular Weight234.61 g/mol
Exact Mass234.01
IUPAC Name3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C9H8ClFO4/c10-5-3-6(12)8(11)4(9(5)15)1-2-7(13)14/h3,12,15H,1-2H2,(H,13,14)
InChIKeySJYHKGDYDCXTIY-UHFFFAOYSA-N
XLogP1.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 51.91
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-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
CID 84786403
3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84775687
3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
3-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 127018913
3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424978
2-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84797143

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid (CID 84797137) is 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid is O=C(O)CCc1c(O)c(Cl)cc(O)c1F.
What is the InChIKey of 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
The InChIKey is SJYHKGDYDCXTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4/c10-5-3-6(12)8(11)4(9(5)15)1-2-7(13)14/h3,12,15H,1-2H2,(H,13,14).
What are the key properties of 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid?
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid has a molecular weight of 234.61 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 84797137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).