[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol

• ChemBase ID: 273585
• Molecular Formular: C8H14F3NO
• Molecular Mass: 197.1980696
• Monoisotopic Mass: 197.10274873
• SMILES: C(CN1CCC(CC1)CO)(F)(F)F
• Canonical SMILES: OCC1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C8H14F3NO/c9-8(10,11)6-12-3-1-7(5-13)2-4-12/h7,13H,1-6H2
• InChIKey: CJUSUBQANRFWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol
• Synonyms: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol

Database IDs

• MDL Number: MFCD16153513
• PubChem SID: 164329495
• PubChem CID: 52274441

CALCULATED PROPERTIES

• Acid pKa: 15.46719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92229265
• LogD (pH = 7.4): 0.92390543
• Log P: 0.92392606
• Molar Refractivity: 43.9805 cm^3
• Polarizability: 16.296705 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%