2,2,2-trifluoro-1-(piperidin-2-yl)ethan-1-ol

• ChemBase ID: 282316
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C(C(C1NCCCC1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCCN1
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)5-3-1-2-4-11-5/h5-6,11-12H,1-4H2
• InChIKey: BPFMROPVHHAXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(piperidin-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17977198
• PubChem SID: 180667847
• PubChem CID: 50990578

CALCULATED PROPERTIES

• Acid pKa: 10.9897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9278307
• LogD (pH = 7.4): -0.37224615
• Log P: 1.042016
• Molar Refractivity: 37.9182 cm^3
• Polarizability: 14.512135 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%