2-amino-6,6,6-trifluoro-5-hydroxyhexanoic acid

• ChemBase ID: 265139
• Molecular Formular: C6H10F3NO3
• Molecular Mass: 201.1437096
• Monoisotopic Mass: 201.06127785
• SMILES: C(C(CCC(C(=O)O)N)O)(F)(F)F
• Canonical SMILES: NC(C(=O)O)CCC(C(F)(F)F)O
• InChI: InChI=1S/C6H10F3NO3/c7-6(8,9)4(11)2-1-3(10)5(12)13/h3-4,11H,1-2,10H2,(H,12,13)
• InChIKey: DYHJIJZBSHWATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6,6-trifluoro-5-hydroxyhexanoic acid
• IUPAC Traditional name: 2-amino-6,6,6-trifluoro-5-hydroxyhexanoic acid
• Synonyms: 2-amino-6,6,6-trifluoro-5-hydroxyhexanoic acid

Database IDs

• MDL Number: MFCD09971700
• PubChem SID: 164321049
• PubChem CID: 43810875

CALCULATED PROPERTIES

• Acid pKa: 1.7517312
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2959127
• LogD (pH = 7.4): -2.301934
• Log P: -2.2959986
• Molar Refractivity: 36.6713 cm^3
• Polarizability: 14.238414 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.352

Product Information

• Purity: 95%