1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid

C13H15FO4 — CID 117388593

IUPAC1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(OC)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H15FO4/c1-17-8-4-5-9(18-2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyJPHIBUJIIMXTKB-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.35
Rot. Bonds4

About 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid

1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117388593) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117388593
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(OC)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H15FO4/c1-17-8-4-5-9(18-2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyJPHIBUJIIMXTKB-UHFFFAOYSA-N
XLogP2.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(2-fluoro-6-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 84790848
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(2,6-dimethoxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117415227
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclopentane-1-carboxylic acid
CID 117438536
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid (CID 117388593) is 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccc(OC)c(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is JPHIBUJIIMXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-17-8-4-5-9(18-2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117388593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).