2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

• ChemBase ID: 24247
• Molecular Formular: C6H7F6NO2
• Molecular Mass: 239.1156992
• Monoisotopic Mass: 239.03809779
• SMILES: C(N)(CC(C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C(CC(C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)
• InChIKey: MNZLMQYCEWHPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
• Synonyms: Hexafluoro-DL-leucine; 2-Amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid; 5,5,5,5',5',5'-Hexafluoro-DL-leucine 97%

Database IDs

• CAS Number: 16063-98-2; 16198-60-0
• MDL Number: MFCD00236688
• PubChem SID: 160987554
• PubChem CID: 2775015

CALCULATED PROPERTIES

• Acid pKa: 0.9440886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2771099
• LogD (pH = 7.4): -1.2802259
• Log P: -1.2771035
• Molar Refractivity: 35.9613 cm^3
• Polarizability: 13.600516 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >220°C (dec.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%