2-amino-5,5,5-trifluoro-4-methylpentanoic acid

• ChemBase ID: 8118
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: O=C(C(CC(C(F)(F)F)C)N)O
• Canonical SMILES: OC(=O)C(CC(C(F)(F)F)C)N
• InChI: InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)
• InChIKey: XFGVJLGVINCWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC Traditional name: 2-amino-5,5,5-trifluoro-4-methylpentanoic acid
• Synonyms: 5,5,5-Trifluoro-DL-leucine

Database IDs

• CAS Number: 372-22-5
• MDL Number: MFCD00039528
• PubChem SID: 160971425
• PubChem CID: 259832

CALCULATED PROPERTIES

• Acid pKa: 1.822972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.309855
• LogD (pH = 7.4): -1.3129239
• Log P: -1.30989
• Molar Refractivity: 35.0288 cm^3
• Polarizability: 13.485201 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-275°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 97%