2-amino-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 282580
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(C(F)(F)F)(C(=O)O)(N)CC
• Canonical SMILES: CCC(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C5H8F3NO2/c1-2-4(9,3(10)11)5(6,7)8/h2,9H2,1H3,(H,10,11)
• InChIKey: OAUCKILENBSSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)butanoic acid
• Synonyms: 2-amino-2-(trifluoromethyl)butanoic acid

Database IDs

• MDL Number: MFCD18380771
• PubChem SID: 180668111
• PubChem CID: 10154236

CALCULATED PROPERTIES

• Acid pKa: 1.4997773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.14921
• LogD (pH = 7.4): -2.4050522
• Log P: -0.58544743
• Molar Refractivity: 30.4361 cm^3
• Polarizability: 11.736251 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.98

Product Information

• Purity: 95%