(3R)-3-amino-4,4,4-trifluorobutanoic acid

• ChemBase ID: 813784
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: C(=O)(C[C@H](C(F)(F)F)N)O
• Canonical SMILES: N[C@@H](C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)/t2-/m1/s1
• InChIKey: XRXQOEWWPPJVII-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: (3R)-3-amino-4,4,4-trifluorobutanoic acid
• Synonyms: (R)-3-amino-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 151911-19-2

CALCULATED PROPERTIES

• Acid pKa: 2.9699633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1286368
• LogD (pH = 7.4): -3.2401707
• Log P: -1.9310094
• Molar Refractivity: 25.8231 cm^3
• Polarizability: 10.005999 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%