2-amino-2-(2-ethoxyphenyl)-3,3,3-trifluoropropanoic acid

• ChemBase ID: 246219
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(C(F)(F)F)(c1c(OCC)cccc1)(C(=O)O)N
• Canonical SMILES: CCOc1ccccc1C(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C11H12F3NO3/c1-2-18-8-6-4-3-5-7(8)10(15,9(16)17)11(12,13)14/h3-6H,2,15H2,1H3,(H,16,17)
• InChIKey: QLVPAEPPJKBDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-ethoxyphenyl)-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-amino-2-(2-ethoxyphenyl)-3,3,3-trifluoropropanoic acid
• Synonyms: 2-amino-2-(2-ethoxyphenyl)-3,3,3-trifluoropropanoic acid

Database IDs

• MDL Number: MFCD19065305
• PubChem SID: 164302129
• PubChem CID: 64138135

CALCULATED PROPERTIES

• Acid pKa: 1.5227724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14582503
• LogD (pH = 7.4): -1.3122377
• Log P: 1.5395384
• Molar Refractivity: 56.9879 cm^3
• Polarizability: 21.709843 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%