2-[2-(piperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 46827
• Molecular Formular: C13H18ClF3N2O
• Molecular Mass: 310.7430296
• Monoisotopic Mass: 310.10597555
• SMILES: C(c1cnc(cc1)OCCC1CCNCC1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OCCC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C13H17F3N2O.ClH/c14-13(15,16)11-1-2-12(18-9-11)19-8-5-10-3-6-17-7-4-10;/h1-2,9-10,17H,3-8H2;1H
• InChIKey: TWTSXJDULGWXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-[2-(piperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-[2-(4-Piperidinyl)ethoxy]-5-(trifluoromethyl)-pyridine hydrochloride

Database IDs

• MDL Number: MFCD13560714
• PubChem SID: 162051590
• PubChem CID: 53408888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69047844
• LogD (pH = 7.4): -0.2340147
• Log P: 2.541182
• Molar Refractivity: 66.3039 cm^3
• Polarizability: 24.896477 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false