3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

C13H13F3O4 — CID 103973539

IUPAC3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H13F3O4/c1-2-20-12(19)10(11(17)18)7-8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyOYYVPSKGAZJDAU-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.51
Rot. Bonds5

About 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 103973539) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID103973539
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H13F3O4/c1-2-20-12(19)10(11(17)18)7-8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyOYYVPSKGAZJDAU-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 103973539) is 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is OYYVPSKGAZJDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-2-20-12(19)10(11(17)18)7-8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 103973539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).