3-amino-4,4,4-trifluoro-3-methylbutanoic acid

• ChemBase ID: 277033
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(C(CC(=O)O)(N)C)(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(N)C
• InChI: InChI=1S/C5H8F3NO2/c1-4(9,2-3(10)11)5(6,7)8/h2,9H2,1H3,(H,10,11)
• InChIKey: JXQZNGJGCYARFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 3-amino-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: 3-amino-4,4,4-trifluoro-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD19382343
• PubChem SID: 164332943
• PubChem CID: 18179360

CALCULATED PROPERTIES

• Acid pKa: 3.2062078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7622814
• LogD (pH = 7.4): -2.8687477
• Log P: -1.6629012
• Molar Refractivity: 30.4613 cm^3
• Polarizability: 11.73611 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.911

Product Information

• Purity: 95%