3-chloro-2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 51796
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: C(c1cc(c(nc1)OC1CNCCC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1OC1CCCNC1)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O/c12-9-4-7(11(13,14)15)5-17-10(9)18-8-2-1-3-16-6-8/h4-5,8,16H,1-3,6H2
• InChIKey: CLGJXWYFGCLJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-(piperidin-3-yloxy)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD16710270
• PubChem SID: 162056559
• PubChem CID: 51072022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36927363
• LogD (pH = 7.4): 0.85004115
• Log P: 2.775414
• Molar Refractivity: 61.3919 cm^3
• Polarizability: 23.294233 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%