1,3-diethyl 2-{[(2,3,4-trifluorophenyl)amino]methylidene}propanedioate

• ChemBase ID: 56062
• Molecular Formular: C14H14F3NO4
• Molecular Mass: 317.2604696
• Monoisotopic Mass: 317.08749259
• SMILES: c1cc(c(c(c1F)F)F)NC=C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1ccc(c(c1F)F)F)C(=O)OCC
• InChI: InChI=1S/C14H14F3NO4/c1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(15)11(16)12(10)17/h5-7,18H,3-4H2,1-2H3
• InChIKey: KSWGDSAIUPPJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(2,3,4-trifluorophenyl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(2,3,4-trifluorophenyl)amino]methylidene}propanedioate
• Synonyms: Diethyl {[(2,3,4-trifluorophenyl)amino]-methylene}malonate

Database IDs

• MDL Number: MFCD00796044
• PubChem SID: 162060825
• PubChem CID: 2298790

CALCULATED PROPERTIES

• Acid pKa: 10.793301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8642542
• LogD (pH = 7.4): 2.8640895
• Log P: 2.8642564
• Molar Refractivity: 73.0185 cm^3
• Polarizability: 26.839333 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false