ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate

• ChemBase ID: 252278
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: C(c1ncc(C(F)(F)F)cc1Cl)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(c1ncc(cc1Cl)C(F)(F)F)C#N
• InChI: InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)7(4-16)9-8(12)3-6(5-17-9)11(13,14)15/h3,5,7H,2H2,1H3
• InChIKey: MTHOZIDITGUPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• Synonyms: ethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl](cyano)acetate

Database IDs

• MDL Number: MFCD08444255
• PubChem SID: 164308188
• PubChem CID: 16227142

CALCULATED PROPERTIES

• Acid pKa: 8.686893
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5560951
• LogD (pH = 7.4): 2.5345368
• Log P: 2.5563948
• Molar Refractivity: 60.4039 cm^3
• Polarizability: 22.608944 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%