(2R)-2-amino-4,4,4-trifluorobutanoic acid

• ChemBase ID: 813832
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: C(=O)([C@@H](CC(F)(F)F)N)O
• Canonical SMILES: N[C@@H](C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m1/s1
• InChIKey: AQPCXCOPDSEKQT-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: (2R)-2-amino-4,4,4-trifluorobutanoic acid
• Synonyms: (R)-2-amino-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 120200-07-9

CALCULATED PROPERTIES

• Acid pKa: 1.3757613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4152656
• LogD (pH = 7.4): -2.4206355
• Log P: -2.4152749
• Molar Refractivity: 25.6506 cm^3
• Polarizability: 10.005599 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%