2-[methyl(2,2,2-trifluoroethyl)amino]ethan-1-ol

• ChemBase ID: 276167
• Molecular Formular: C5H10F3NO
• Molecular Mass: 157.1342096
• Monoisotopic Mass: 157.07144861
• SMILES: C(CN(CCO)C)(F)(F)F
• Canonical SMILES: OCCN(CC(F)(F)F)C
• InChI: InChI=1S/C5H10F3NO/c1-9(2-3-10)4-5(6,7)8/h10H,2-4H2,1H3
• InChIKey: YMHYJSJSUSFLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2,2,2-trifluoroethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(2,2,2-trifluoroethyl)amino]ethanol
• Synonyms: 2-[methyl(2,2,2-trifluoroethyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD12799740
• PubChem SID: 164332077
• PubChem CID: 54594038

CALCULATED PROPERTIES

• Acid pKa: 15.593351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45449293
• LogD (pH = 7.4): 0.45515522
• Log P: 0.4551637
• Molar Refractivity: 31.7305 cm^3
• Polarizability: 11.638482 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%