2-amino-3,3,3-trifluoro-2-(2-methylphenyl)propanoic acid

• ChemBase ID: 246833
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(C(F)(F)F)(c1c(C)cccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C(C(F)(F)F)(c1ccccc1C)N
• InChI: InChI=1S/C10H10F3NO2/c1-6-4-2-3-5-7(6)9(14,8(15)16)10(11,12)13/h2-5H,14H2,1H3,(H,15,16)
• InChIKey: WSOMESBCWVRDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-(2-methylphenyl)propanoic acid
• Synonyms: 2-amino-3,3,3-trifluoro-2-(2-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD19653970
• PubChem SID: 164302743
• PubChem CID: 64137116

CALCULATED PROPERTIES

• Acid pKa: 1.7380499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56935126
• LogD (pH = 7.4): -0.9453332
• Log P: 1.6314908
• Molar Refractivity: 50.8173 cm^3
• Polarizability: 19.077852 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%