ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 121903
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(C(F)(F)F)(C(=O)OCC)(c1ccc(N)cc1)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(cc1)N)O
• InChI: InChI=1S/C11H12F3NO3/c1-2-18-9(16)10(17,11(12,13)14)7-3-5-8(15)6-4-7/h3-6,17H,2,15H2,1H3
• InChIKey: NZXUVJRQYCFDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC Traditional name: ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• Synonyms: ethyl 2-(4-aminophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

Database IDs

• PubChem SID: 162216256
• PubChem CID: 2802279

CALCULATED PROPERTIES

• Acid pKa: 8.471176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5908635
• LogD (pH = 7.4): 1.565197
• Log P: 1.6006659
• Molar Refractivity: 58.3367 cm^3
• Polarizability: 21.54369 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true