1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid

C12H12F2O3 — CID 117357150

IUPAC1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(F)c(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C12H12F2O3/c1-17-10-6-8(13)7(5-9(10)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyJFRSPKGXQROSBB-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.48
Rot. Bonds3

About 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117357150) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117357150
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(F)c(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C12H12F2O3/c1-17-10-6-8(13)7(5-9(10)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyJFRSPKGXQROSBB-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-[3-(2,5-difluoro-4-methoxyphenyl)oxetan-3-yl]ethanone
CID 116873775
1-[2,5-difluoro-4-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117428758
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(2,5-difluoro-4-methoxyphenyl)cyclobutan-1-amine
CID 117303916
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117357150) is 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(F)c(C2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is JFRSPKGXQROSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-17-10-6-8(13)7(5-9(10)14)12(11(15)16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117357150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).