2-amino-3,3,3-trifluoro-2-phenylpropanoic acid

• ChemBase ID: 180404
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(C(N)(C(F)(F)F)c1ccccc1)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(c1ccccc1)N
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)8(13,7(14)15)6-4-2-1-3-5-6/h1-5H,13H2,(H,14,15)
• InChIKey: FUPRWUOOEKSLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-phenylpropanoic acid
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-phenylpropanoic acid
• Synonyms: alpha-amino-2-(trifluoromethyl)phenylacetic acid

Database IDs

• PubChem SID: 164236314
• PubChem CID: 10562988

CALCULATED PROPERTIES

• Acid pKa: 1.5949333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10762714
• LogD (pH = 7.4): -1.5251943
• Log P: 0.9892419
• Molar Refractivity: 45.7761 cm^3
• Polarizability: 17.354734 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true