ethyl (2Z)-2-cyano-3-[(2,5-difluorophenyl)amino]prop-2-enoate

• ChemBase ID: 260950
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: C(=C\Nc1cc(ccc1F)F)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1cc(F)ccc1F)/C#N
• InChI: InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-5-9(13)3-4-10(11)14/h3-5,7,16H,2H2,1H3/b8-7-
• InChIKey: WEYNZBYZZUOMCZ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(2,5-difluorophenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-[(2,5-difluorophenyl)amino]prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-[(2,5-difluorophenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD12197378
• PubChem SID: 164316860
• PubChem CID: 6267936

CALCULATED PROPERTIES

• Acid pKa: 11.034253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2101333
• LogD (pH = 7.4): 2.2100387
• Log P: 2.2101345
• Molar Refractivity: 62.2637 cm^3
• Polarizability: 22.38294 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%