1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 97889
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: N1(CCCC(C1)C(C(F)(F)F)O)Cc1ccccc1
• Canonical SMILES: OC(C(F)(F)F)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)13(19)12-7-4-8-18(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2
• InChIKey: LPHOHFFMCAPPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(1-benzylpiperidin-3-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(1-Benzylpiperidin-3-yl)-2,2,2,-trifluoroethan-1-ol; 1-Benzyl-3-(1-hydroxy-2,2,2-trifluoroethyl)piperidine

Database IDs

• PubChem SID: 162105006
• PubChem CID: 71300091

CALCULATED PROPERTIES

• Acid pKa: 11.224458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03398931
• LogD (pH = 7.4): 1.8057805
• Log P: 2.749723
• Molar Refractivity: 68.1645 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