1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid

C14H17FO4 — CID 117424291

IUPAC1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)c(F)c(O)c1O
InChIInChI=1S/C14H17FO4/c1-8-7-9(10(15)12(17)11(8)16)14(13(18)19)5-3-2-4-6-14/h7,16-17H,2-6H2,1H3,(H,18,19)
InChIKeySQGBSKUEGOCNTI-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.83
Rot. Bonds2

About 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid

1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117424291) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117424291
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)c(F)c(O)c1O
InChIInChI=1S/C14H17FO4/c1-8-7-9(10(15)12(17)11(8)16)14(13(18)19)5-3-2-4-6-14/h7,16-17H,2-6H2,1H3,(H,18,19)
InChIKeySQGBSKUEGOCNTI-UHFFFAOYSA-N
XLogP2.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.83
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-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(4-fluoro-3-hydroxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789644
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(2-hydroxy-5-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117415085
1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
1-(5-fluoro-2-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299943
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
CID 117457683
1-(3-fluoro-2-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299936

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid (CID 117424291) is 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCCCC2)c(F)c(O)c1O.
What is the InChIKey of 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is SQGBSKUEGOCNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-8-7-9(10(15)12(17)11(8)16)14(13(18)19)5-3-2-4-6-14/h7,16-17H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117424291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).