ethyl (2Z)-2-cyano-3-{[4-(difluoromethoxy)phenyl]amino}prop-2-enoate

• ChemBase ID: 260153
• Molecular Formular: C13H12F2N2O3
• Molecular Mass: 282.2427864
• Monoisotopic Mass: 282.08159869
• SMILES: C(=C\Nc1ccc(OC(F)F)cc1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc(cc1)OC(F)F)/C#N
• InChI: InChI=1S/C13H12F2N2O3/c1-2-19-12(18)9(7-16)8-17-10-3-5-11(6-4-10)20-13(14)15/h3-6,8,13,17H,2H2,1H3/b9-8-
• InChIKey: LMOXYQZLDSIJAC-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-{[4-(difluoromethoxy)phenyl]amino}prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-{[4-(difluoromethoxy)phenyl]amino}prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-{[4-(difluoromethoxy)phenyl]amino}prop-2-enoate

Database IDs

• MDL Number: MFCD12197132
• PubChem SID: 164316063
• PubChem CID: 45791508

CALCULATED PROPERTIES

• Acid pKa: 12.892343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6938176
• LogD (pH = 7.4): 2.6938164
• Log P: 2.6938176
• Molar Refractivity: 68.303 cm^3
• Polarizability: 25.004122 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%