4-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol hydrochloride

• ChemBase ID: 247696
• Molecular Formular: C13H17ClF3NO2
• Molecular Mass: 311.7277896
• Monoisotopic Mass: 311.08999113
• SMILES: C(Oc1ccc(CC2(CCNCC2)O)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)CC1(O)CCNCC1)(F)F.Cl
• InChI: InChI=1S/C13H16F3NO2.ClH/c14-13(15,16)19-11-3-1-10(2-4-11)9-12(18)5-7-17-8-6-12;/h1-4,17-18H,5-9H2;1H
• InChIKey: FILDXSANEDPFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol hydrochloride
• Synonyms: 4-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol hydrochloride

Database IDs

• PubChem SID: 164303606
• PubChem CID: 71758283

CALCULATED PROPERTIES

• Acid pKa: 14.589754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70451784
• LogD (pH = 7.4): 0.22847593
• Log P: 2.4931958
• Molar Refractivity: 60.7452 cm^3
• Polarizability: 24.541935 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%