1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid

C13H14F2O3 — CID 117393695

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(O)c(F)c2)CCCCC1
InChIInChI=1S/C13H14F2O3/c14-9-6-8(7-10(15)11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,17,18)
InChIKeyJSAUMNGQYSITOH-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.96
Rot. Bonds2

About 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid

1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117393695) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117393695
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(O)c(F)c2)CCCCC1
InChIInChI=1S/C13H14F2O3/c14-9-6-8(7-10(15)11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,17,18)
InChIKeyJSAUMNGQYSITOH-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3-chloro-5-fluoro-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117333149
1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
CID 117114177
1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
CID 117423995
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 117495291
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117474947
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid (CID 117393695) is 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2cc(F)c(O)c(F)c2)CCCCC1.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is JSAUMNGQYSITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c14-9-6-8(7-10(15)11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7,16H,1-5H2,(H,17,18).
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid?
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117393695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).