bis(2,2,2-trifluoroethoxy)(2H3)benzoic acid

• ChemBase ID: 162432
• Molecular Formular: C11H8F6O4
• Molecular Mass: 318.1692392
• Monoisotopic Mass: 318.03267806
• SMILES: c1c(cc(c(c1)OCC(F)(F)F)C(=O)O)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
• InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethoxy)(^2H₃)benzoic acid
• IUPAC Traditional name: bis(2,2,2-trifluoroethoxy)(^2H₃)benzoic acid
• Synonyms: Flecainide Acetate Impurity D-d3; 2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid-d3

Database IDs

• PubChem SID: 162256567
• PubChem CID: 71314115

CALCULATED PROPERTIES

• Acid pKa: 3.4348392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1714556
• LogD (pH = 7.4): -0.16816394
• Log P: 3.2256787
• Molar Refractivity: 57.1408 cm^3
• Polarizability: 20.896702 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B585487

Labelled Flecainide Acetate Impurity D;

REFERENCES

• Banitt, E., et al.: J. Med. Chem., 18, 1130 (1975)