2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol

• ChemBase ID: 97882
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: N1CCCC(C1)C(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCNC1
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h5-6,11-12H,1-4H2
• InChIKey: NKVGSTBMABUXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-3-yl)ethanol
• Synonyms: 1-(Piperidin-3-yl)-2,2,2-trifluoroethan-1-ol; 3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine; 2,2,2-trifluoro-1-(piperidin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17977196
• PubChem SID: 162105004
• PubChem CID: 50990579

CALCULATED PROPERTIES

• Acid pKa: 11.256216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5743856
• LogD (pH = 7.4): -1.8381281
• Log P: 0.3961811
• Molar Refractivity: 38.2572 cm^3
• Polarizability: 14.512119 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%