Methyl 2-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}thiophene-3-carboxylate

• Catalog: OFC648859874
• CAS: 648859-87-4
• Category: Fluorinated Thiophenes
• MDL Number: MFCD00816642

• IUPAC Name: methyl 2-[(E)-[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]thiophene-3-carboxylate
• InChI: InChI=1S/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,18H,3H2,1-2H3/b9-8+,17-6+
• InChI Key: TUPZNZPJCZNAAZ-HZDQSRTRSA-N
• Isomeric SMILES: CCOC(=O)/C(=C(\C(F)(F)F)/O)/C=N/C1=C(C=CS1)C(=O)OC

• Molecular Formula: C13H12F3NO5S
• Molecular Weight: 351.30

• XLogP3-AA: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 351.03882814 g/mol
• Monoisotopic Mass: 351.03882814 g/mol
• Topological Polar Surface Area: 113Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 518