2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid

C13H13FO4 — CID 103272881

IUPAC2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid
SMILESO=Cc1cc(F)cc(OC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C13H13FO4/c14-10-4-9(8-15)5-11(6-10)18-13(2-1-3-13)7-12(16)17/h4-6,8H,1-3,7H2,(H,16,17)
InChIKeyIXEBVWDEYJRVAP-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.41
Rot. Bonds5

About 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid

2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid (PubChem CID 103272881) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid
PubChem CID103272881
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid
SMILESO=Cc1cc(F)cc(OC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C13H13FO4/c14-10-4-9(8-15)5-11(6-10)18-13(2-1-3-13)7-12(16)17/h4-6,8H,1-3,7H2,(H,16,17)
InChIKeyIXEBVWDEYJRVAP-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid (CID 103272881) is 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid is O=Cc1cc(F)cc(OC2(CC(=O)O)CCC2)c1.
What is the InChIKey of 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid?
The InChIKey is IXEBVWDEYJRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c14-10-4-9(8-15)5-11(6-10)18-13(2-1-3-13)7-12(16)17/h4-6,8H,1-3,7H2,(H,16,17).
What are the key properties of 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid?
2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid has a molecular weight of 252.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-formylphenoxy)cyclobutyl]acetic acid is sourced from PubChem (CID 103272881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).