ethyl 2-[(2E)-3-chloro-5-(trifluoromethyl)-1,2-dihydropyridin-2-ylidene]-2-cyanoacetate

• ChemBase ID: 54020
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: c1(c[nH]/c(=C(\C#N)/C(=O)OCC)/c(c1)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)/C(=c\1/[nH]cc(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/h3,5,17H,2H2,1H3/b9-7+
• InChIKey: KJDJZZQMWZXFAX-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-3-chloro-5-(trifluoromethyl)-1,2-dihydropyridin-2-ylidene]-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-[(2E)-3-chloro-5-(trifluoromethyl)-1H-pyridin-2-ylidene]-2-cyanoacetate
• Synonyms: [3-Chloro-5-trifluoromethyl-1H-pyridin-(2E)-ylidene]-cyano-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD18384848
• PubChem SID: 162058783
• PubChem CID: 56604573

CALCULATED PROPERTIES

• Acid pKa: 19.87593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5022421
• LogD (pH = 7.4): 1.5022421
• Log P: 1.5022421
• Molar Refractivity: 64.4714 cm^3
• Polarizability: 22.746758 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%