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

• ChemBase ID: 121781
• Molecular Formular: C12H14F3NO4
• Molecular Mass: 293.2390696
• Monoisotopic Mass: 293.08749259
• SMILES: C(C(F)(F)F)(c1cc(c(cc1)N)OC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(c(c1)OC)N)O
• InChI: InChI=1S/C12H14F3NO4/c1-3-20-10(17)11(18,12(13,14)15)7-4-5-8(16)9(6-7)19-2/h4-6,18H,3,16H2,1-2H3
• InChIKey: XBBBYKKTGGPDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216134
• PubChem CID: 657875

CALCULATED PROPERTIES

• Acid pKa: 8.426524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4328825
• LogD (pH = 7.4): 1.4038618
• Log P: 1.4429946
• Molar Refractivity: 64.7999 cm^3
• Polarizability: 24.108992 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true