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

• ChemBase ID: 46830
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: C(c1cnc(OCC2CNCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OCC1CNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2O.ClH/c12-11(13,14)9-1-2-10(16-6-9)17-7-8-3-4-15-5-8;/h1-2,6,8,15H,3-5,7H2;1H
• InChIKey: UZDGHIMJHAQLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-ylmethoxy)-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-ylmethoxy)-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 5-(trifluoromethyl)-2-pyridinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560717
• PubChem SID: 162051593
• PubChem CID: 56830607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4680918
• LogD (pH = 7.4): -1.3093954
• Log P: 1.7715552
• Molar Refractivity: 56.9261 cm^3
• Polarizability: 21.277725 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