3-chloro-2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 44407
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: c1c(cnc(c1Cl)OC1CCNCC1)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1OC1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O/c12-9-5-7(11(13,14)15)6-17-10(9)18-8-1-3-16-4-2-8/h5-6,8,16H,1-4H2
• InChIKey: DKEQXMXJTFKZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-5-(trifluoromethyl)-2-pyridinyl 4-piperidinyl ether

Database IDs

• MDL Number: MFCD11553058
• PubChem SID: 162049170
• PubChem CID: 30772184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8893826
• LogD (pH = 7.4): -0.044993345
• Log P: 2.318011
• Molar Refractivity: 61.6127 cm^3
• Polarizability: 23.294245 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 Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%