1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid

C14H16ClFO3 — CID 117462402

IUPAC1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(C2(C(=O)O)CCCCC2)c1F
InChIInChI=1S/C14H16ClFO3/c1-19-10-6-5-9(15)11(12(10)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyDGJCUXNQBTUXHU-UHFFFAOYSA-N
MW286.73 g/mol
LogP3.77
Rot. Bonds3

About 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid

1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117462402) has the molecular formula C14H16ClFO3 and a molecular weight of 286.73 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117462402
Molecular FormulaC14H16ClFO3
Molecular Weight286.73 g/mol
Exact Mass286.08
IUPAC Name1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(C2(C(=O)O)CCCCC2)c1F
InChIInChI=1S/C14H16ClFO3/c1-19-10-6-5-9(15)11(12(10)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyDGJCUXNQBTUXHU-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(2-fluoro-6-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 84790848
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900
1-(2-chloro-4,6-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458267
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446124
1-(4-fluoro-2-hydroxy-6-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117424298
1-(2,6-dimethoxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117415227
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 117462402) is 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1ccc(Cl)c(C2(C(=O)O)CCCCC2)c1F.
What is the InChIKey of 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is DGJCUXNQBTUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO3/c1-19-10-6-5-9(15)11(12(10)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid?
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 286.73 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117462402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).