(2R)-3,3,3-trifluoro-2-(phenylamino)propanoic acid

• ChemBase ID: 180058
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)([C@@H](Nc1ccccc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)[C@H](C(F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)7(8(14)15)13-6-4-2-1-3-5-6/h1-5,7,13H,(H,14,15)/t7-/m1/s1
• InChIKey: HXCBPYFQHGVFOX-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3,3,3-trifluoro-2-(phenylamino)propanoic acid
• IUPAC Traditional name: (2R)-3,3,3-trifluoro-2-(phenylamino)propanoic acid
• Synonyms: 2-(Trifluoromethyl)phenylglycine

Database IDs

• CAS Number: 240490-00-0
• PubChem SID: 164235968
• PubChem CID: 53484254

CALCULATED PROPERTIES

• Acid pKa: 3.4618196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07336785
• LogD (pH = 7.4): -1.1206534
• Log P: 2.0910597
• Molar Refractivity: 47.5318 cm^3
• Polarizability: 17.027252 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true