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

• ChemBase ID: 47410
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1cnc(OC2CCNC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)OC1CNCC1)(F)F.Cl
• InChI: InChI=1S/C10H11F3N2O.ClH/c11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6H2;1H
• InChIKey: YNVAKMDBZVRPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-(3-Pyrrolidinyloxy)-5-(trifluoromethyl)pyridine hydrochloride; 2-(pyrrolidin-3-yloxy)-5-(trifluoromethyl)pyridine hydrochloride

Database IDs

• CAS Number: 1220016-29-4
• MDL Number: MFCD13561268
• PubChem SID: 162052173
• PubChem CID: 56831282

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5736754
• LogD (pH = 7.4): -1.0242139
• Log P: 1.6540066
• Molar Refractivity: 51.9425 cm^3
• Polarizability: 19.475746 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%