2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid

C13H13F3O5 — CID 142389020

IUPAC2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESCCOC(Cc1ccc(C(F)(F)F)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H13F3O5/c1-2-21-12(10(17)18,11(19)20)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyFMBJMMAFBOARGH-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.19
Rot. Bonds6

About 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid

2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid (PubChem CID 142389020) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
PubChem CID142389020
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESCCOC(Cc1ccc(C(F)(F)F)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H13F3O5/c1-2-21-12(10(17)18,11(19)20)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyFMBJMMAFBOARGH-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid (CID 142389020) is 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid is CCOC(Cc1ccc(C(F)(F)F)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The InChIKey is FMBJMMAFBOARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-2-21-12(10(17)18,11(19)20)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid?
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid has a molecular weight of 306.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 142389020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).