1-(1-benzylpiperidin-4-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 97888
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: N1(CCC(CC1)C(O)C(F)(F)F)Cc1ccccc1
• Canonical SMILES: OC(C(F)(F)F)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2
• InChIKey: LVEYHAKODMONLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(1-Benzylpiperidin-4-yl)-2,2,2-trifluoroethan-1-ol; 1-Benzyl-4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine

Database IDs

• PubChem SID: 162105119
• PubChem CID: 71300107

CALCULATED PROPERTIES

• Acid pKa: 11.259595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31794327
• LogD (pH = 7.4): 2.071304
• Log P: 2.7081661
• Molar Refractivity: 68.2633 cm^3
• Polarizability: 25.680979 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant