(3S)-4-amino-3-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 800077
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(=O)(C[C@H](CN)c1c(cccc1)C(F)(F)F)O
• Canonical SMILES: NC[C@H](c1ccccc1C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)9-4-2-1-3-8(9)7(6-15)5-10(16)17/h1-4,7H,5-6,15H2,(H,16,17)/t7-/m1/s1
• InChIKey: ADYTVAXQDLJRHE-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-[2-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-[2-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: (S)-4-amino-3-(2-(trifluoromethyl)phenyl)butanoic acid

Database IDs

• CAS Number: 1260587-85-6

CALCULATED PROPERTIES

• Acid pKa: 3.8949955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51648664
• LogD (pH = 7.4): -0.5097153
• Log P: -0.50870216
• Molar Refractivity: 55.9981 cm^3
• Polarizability: 20.931639 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee