ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylamino)phenyl]propanoate

• ChemBase ID: 120354
• Molecular Formular: C12H14F3NO3
• Molecular Mass: 277.2396696
• Monoisotopic Mass: 277.09257797
• SMILES: C(C(F)(F)F)(C(=O)OCC)(c1ccc(NC)cc1)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(cc1)NC)O
• InChI: InChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-6-9(16-2)7-5-8/h4-7,16,18H,3H2,1-2H3
• InChIKey: GELXZAHYNHINRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylamino)phenyl]propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylamino)phenyl]propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-hydroxy-2-(4-(methylamino)phenyl)propanoate

Database IDs

• PubChem SID: 162214707
• PubChem CID: 2802280

CALCULATED PROPERTIES

• Acid pKa: 8.468524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.852035
• LogD (pH = 7.4): 1.8661249
• Log P: 1.90237
• Molar Refractivity: 63.8301 cm^3
• Polarizability: 23.338667 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true