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

• ChemBase ID: 47408
• Molecular Formular: C12H16ClF3N2O
• Molecular Mass: 296.7164496
• Monoisotopic Mass: 296.09032548
• SMILES: C(c1cnc(OCC2CNCCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OCC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C12H15F3N2O.ClH/c13-12(14,15)10-3-4-11(17-7-10)18-8-9-2-1-5-16-6-9;/h3-4,7,9,16H,1-2,5-6,8H2;1H
• InChIKey: NDRGCLZKJSULJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561266
• PubChem SID: 162052171
• PubChem CID: 53408751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0058355
• LogD (pH = 7.4): -0.34814283
• Log P: 2.2161238
• Molar Refractivity: 61.5271 cm^3
• Polarizability: 23.084879 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false