(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 816011
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)C(F)(F)F)N
• Canonical SMILES: OC(=O)[C@H](c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
• InChIKey: WSMXFJGWNKBPHC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: (S)-amino[2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (S)-AMINO-(2-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5899523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59541154
• LogD (pH = 7.4): -0.61976576
• Log P: -0.5952879
• Molar Refractivity: 46.335 cm^3
• Polarizability: 17.340622 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%