2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 117773
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: C(c1cnc(OC2CCNCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)OC1CCNCC1)(F)F
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9/h1-2,7,9,15H,3-6H2
• InChIKey: KUDNJELAUXSOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine dihydrochloride

Database IDs

• PubChem SID: 162107197
• PubChem CID: 18357169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4934944
• LogD (pH = 7.4): -0.6490393
• Log P: 1.7139664
• Molar Refractivity: 56.8079 cm^3
• Polarizability: 21.277618 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.23076

Product Information

• Purity: 95+%
• Salt Data: 2 HCl