ethyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate

• ChemBase ID: 54122
• Molecular Formular: C14H16ClF3N2O2
• Molecular Mass: 336.7372496
• Monoisotopic Mass: 336.0852401
• SMILES: c1(cnc(c(c1)Cl)N1CCC(CC1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O2/c1-2-22-13(21)9-3-5-20(6-4-9)12-11(15)7-10(8-19-12)14(16,17)18/h7-9H,2-6H2,1H3
• InChIKey: UIDFXFPSKMRKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl) -iso-nipecotate

Database IDs

• MDL Number: MFCD06409177
• PubChem SID: 162058885
• PubChem CID: 50998907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5111504
• LogD (pH = 7.4): 3.515722
• Log P: 3.5157807
• Molar Refractivity: 77.3213 cm^3
• Polarizability: 28.53424 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%