1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid

C15H18F2O3 — CID 117457683

IUPAC1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)cc(C(F)F)c1O
InChIInChI=1S/C15H18F2O3/c1-9-7-10(8-11(12(9)18)13(16)17)15(14(19)20)5-3-2-4-6-15/h7-8,13,18H,2-6H2,1H3,(H,19,20)
InChIKeyLERYBDKBJZEPQW-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.92
Rot. Bonds3

About 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid

1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117457683) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
PubChem CID117457683
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)cc(C(F)F)c1O
InChIInChI=1S/C15H18F2O3/c1-9-7-10(8-11(12(9)18)13(16)17)15(14(19)20)5-3-2-4-6-15/h7-8,13,18H,2-6H2,1H3,(H,19,20)
InChIKeyLERYBDKBJZEPQW-UHFFFAOYSA-N
XLogP3.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
4-(1-aminocyclohexyl)-2-(difluoromethyl)-6-methylphenol
CID 117391230
1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117458909
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
CID 117357152
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
CID 117442429
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117430241
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclopropane-1-carboxylic acid
CID 117328252
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid (CID 117457683) is 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCCCC2)cc(C(F)F)c1O.
What is the InChIKey of 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is LERYBDKBJZEPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-9-7-10(8-11(12(9)18)13(16)17)15(14(19)20)5-3-2-4-6-15/h7-8,13,18H,2-6H2,1H3,(H,19,20).
What are the key properties of 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid?
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117457683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).