ethyl (2Z)-2-cyano-3-[(2-fluorophenyl)amino]prop-2-enoate

• ChemBase ID: 260944
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: C(=C\Nc1c(F)cccc1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccccc1F)/C#N
• InChI: InChI=1S/C12H11FN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8-
• InChIKey: GUXJSHDCEAORRS-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197376
• PubChem SID: 164316854
• PubChem CID: 45791666

CALCULATED PROPERTIES

• Acid pKa: 11.214833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.067432
• LogD (pH = 7.4): 2.0673695
• Log P: 2.0674326
• Molar Refractivity: 62.0473 cm^3
• Polarizability: 22.600422 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): 3.122

Product Information

• Purity: 95%