ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 121902
• Molecular Formular: C12H14F3NO3
• Molecular Mass: 277.2396696
• Monoisotopic Mass: 277.09257797
• SMILES: C(C(F)(F)F)(c1cc(c(cc1)N)C)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(c(c1)C)N)O
• InChI: InChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-5-9(16)7(2)6-8/h4-6,18H,3,16H2,1-2H3
• InChIKey: UOQRJDYIYVMTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216255
• PubChem CID: 2802281

CALCULATED PROPERTIES

• Acid pKa: 8.48949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1067812
• LogD (pH = 7.4): 2.0800555
• Log P: 2.1140873
• Molar Refractivity: 63.3779 cm^3
• Polarizability: 23.270945 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true