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

• ChemBase ID: 47407
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: C(c1cnc(OC2CCNCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2O.ClH/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;1H
• InChIKey: VZMQENGRRJCSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1219979-10-8
• MDL Number: MFCD13561265
• PubChem SID: 162052170
• PubChem CID: 56831281

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false