1,3-diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate

• ChemBase ID: 239956
• Molecular Formular: C14H16FNO4
• Molecular Mass: 281.2795432
• Monoisotopic Mass: 281.10633622
• SMILES: C(=CNc1c(F)cccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C14H16FNO4/c1-3-19-13(17)10(14(18)20-4-2)9-16-12-8-6-5-7-11(12)15/h5-9,16H,3-4H2,1-2H3
• InChIKey: MSFAOJKKCLDGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate
• Synonyms: 1,3-diethyl 2-{[(2-fluorophenyl)amino]methylidene}propanedioate

Database IDs

• MDL Number: MFCD00017907
• PubChem SID: 164295866
• PubChem CID: 1799102

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.901854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5788507
• LogD (pH = 7.4): 2.5787225
• Log P: 2.5788524
• Molar Refractivity: 72.5857 cm^3
• Polarizability: 27.232565 Å^3
• Polar Surface Area: 64.63 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%