1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid

C13H13FO3 — CID 117344418

IUPAC1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCC2)c(C=O)cc1F
InChIInChI=1S/C13H13FO3/c1-8-5-10(9(7-15)6-11(8)14)13(12(16)17)3-2-4-13/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyDDCPEJRMCZBQSV-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.45
Rot. Bonds3

About 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid

1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117344418) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117344418
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCC2)c(C=O)cc1F
InChIInChI=1S/C13H13FO3/c1-8-5-10(9(7-15)6-11(8)14)13(12(16)17)3-2-4-13/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyDDCPEJRMCZBQSV-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117310769
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
CID 117378661
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1-(2-formyl-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117292393
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid (CID 117344418) is 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCC2)c(C=O)cc1F.
What is the InChIKey of 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is DDCPEJRMCZBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c1-8-5-10(9(7-15)6-11(8)14)13(12(16)17)3-2-4-13/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid?
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 236.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).