2-amino-6,6,6-trifluorohexanoic acid

• ChemBase ID: 99786
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: FC(CCCC(C(=O)O)N)(F)F
• Canonical SMILES: OC(=O)C(CCCC(F)(F)F)N
• InChI: InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)
• InChIKey: RUEWGWBXZIDRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6,6-trifluorohexanoic acid
• IUPAC Traditional name: 2-amino-6,6,6-trifluorohexanoic acid
• Synonyms: 2-Amino-6,6,6-trifluorohexanoic acid; 6,6,6-Trifluoro-DL-norleucine 96+%

Database IDs

• CAS Number: 120200-04-6
• MDL Number: MFCD00190647
• PubChem SID: 162086034
• PubChem CID: 228893

CALCULATED PROPERTIES

• Acid pKa: 1.8244522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2394423
• LogD (pH = 7.4): -1.2423873
• Log P: -1.2394738
• Molar Refractivity: 35.0066 cm^3
• Polarizability: 13.485125 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-274°C

Safety Information

• Storage Warning: Irritant