2-(2,2,2-trifluoroethoxy)propanoic acid

• ChemBase ID: 257489
• Molecular Formular: C5H7F3O3
• Molecular Mass: 172.1024896
• Monoisotopic Mass: 172.03472874
• SMILES: C(COC(C(=O)O)C)(F)(F)F
• Canonical SMILES: CC(C(=O)O)OCC(F)(F)F
• InChI: InChI=1S/C5H7F3O3/c1-3(4(9)10)11-2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
• InChIKey: WLVIHEZFLDLAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)propanoic acid
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)propanoic acid
• Synonyms: 2-(2,2,2-trifluoroethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09945363
• PubChem SID: 164313399
• PubChem CID: 10511382

CALCULATED PROPERTIES

• Acid pKa: 3.2011776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1497936
• LogD (pH = 7.4): -2.3188424
• Log P: 1.1263932
• Molar Refractivity: 29.0411 cm^3
• Polarizability: 11.075302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%