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

• ChemBase ID: 6624
• Molecular Formular: C15H16F3NO5
• Molecular Mass: 347.2864496
• Monoisotopic Mass: 347.09805728
• SMILES: c1ccc(c(c1)NC=C(C(=O)OCC)C(=O)OCC)OC(F)(F)F
• Canonical SMILES: CCOC(=O)C(=CNc1ccccc1OC(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C15H16F3NO5/c1-3-22-13(20)10(14(21)23-4-2)9-19-11-7-5-6-8-12(11)24-15(16,17)18/h5-9,19H,3-4H2,1-2H3
• InChIKey: FRVSBCHUUIMIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-({[2-(trifluoromethoxy)phenyl]amino}methylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-({[2-(trifluoromethoxy)phenyl]amino}methylidene)propanedioate
• Synonyms: Diethyl 2-(trifluoromethoxy)phenylamino-N-methylene malonate; Diethyl 2-{[2-(trifluoromethoxy)phenylamino]methylidene}malonate 97%; Diethyl 2-(trifluoromethoxy)phenylamino-N-methylenemalonate

Database IDs

• CAS Number: 49713-41-9
• MDL Number: MFCD00221479
• PubChem SID: 160969931
• PubChem CID: 2736886

CALCULATED PROPERTIES

• Acid pKa: 11.037098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.867261
• LogD (pH = 7.4): 3.867167
• Log P: 3.8672621
• Molar Refractivity: 75.4396 cm^3
• Polarizability: 29.508139 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false