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

• ChemBase ID: 261071
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: C(=C\Nc1c(cc(cc1)F)F)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc(cc1F)F)/C#N
• InChI: InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-3-9(13)5-10(11)14/h3-5,7,16H,2H2,1H3/b8-7-
• InChIKey: CLQDEQXHKAZTBH-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912787
• PubChem SID: 164316981
• PubChem CID: 45791701

CALCULATED PROPERTIES

• Acid pKa: 11.236419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2101338
• LogD (pH = 7.4): 2.2100744
• Log P: 2.2101345
• Molar Refractivity: 62.2637 cm^3
• Polarizability: 22.382343 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): 3.371

Product Information

• Purity: 95%