1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid

C13H15FO4 — CID 117388633

IUPAC1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc(O)c2O)CCCCC1
InChIInChI=1S/C13H15FO4/c14-8-4-5-9(15)11(16)10(8)13(12(17)18)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7H2,(H,17,18)
InChIKeyXGRQLKRHLVBLLU-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.52
Rot. Bonds2

About 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid

1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117388633) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117388633
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc(O)c2O)CCCCC1
InChIInChI=1S/C13H15FO4/c14-8-4-5-9(15)11(16)10(8)13(12(17)18)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7H2,(H,17,18)
InChIKeyXGRQLKRHLVBLLU-UHFFFAOYSA-N
XLogP2.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.52
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

1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117489484
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117462709
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117414944
1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid (CID 117388633) is 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2c(F)ccc(O)c2O)CCCCC1.
What is the InChIKey of 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is XGRQLKRHLVBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c14-8-4-5-9(15)11(16)10(8)13(12(17)18)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117388633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).