2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 47406
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: C(c1cnc(OC2CNCCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2O.ClH/c12-11(13,14)8-3-4-10(16-6-8)17-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7H2;1H
• InChIKey: DNDRPQMPTOJQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-(3-Piperidinyloxy)-5-(trifluoromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD13561264
• PubChem SID: 162052169
• PubChem CID: 56831279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9811002
• LogD (pH = 7.4): 0.20821743
• Log P: 2.1713693
• Molar Refractivity: 56.5871 cm^3
• Polarizability: 21.277582 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false