ethyl (2Z)-2-cyano-3-[(2,3,4-trifluorophenyl)amino]prop-2-enoate

• ChemBase ID: 260942
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: C(=C\Nc1c(c(c(cc1)F)F)F)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc(c(c1F)F)F)/C#N
• InChI: InChI=1S/C12H9F3N2O2/c1-2-19-12(18)7(5-16)6-17-9-4-3-8(13)10(14)11(9)15/h3-4,6,17H,2H2,1H3/b7-6-
• InChIKey: JISHJNKMEZITCN-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(2,3,4-trifluorophenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-[(2,3,4-trifluorophenyl)amino]prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-[(2,3,4-trifluorophenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD12197265
• PubChem SID: 164316852
• PubChem CID: 45791664

CALCULATED PROPERTIES

• Acid pKa: 11.102539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3528354
• LogD (pH = 7.4): 2.3527546
• Log P: 2.3528366
• Molar Refractivity: 62.4801 cm^3
• Polarizability: 22.215317 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.411

Product Information

• Purity: 95%