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

• Catalog: OFC648409921
• CAS: 648409-92-1
• Category: Fluorinated Thiophenes
• MDL Number: MFCD09998102

• IUPAC Name: methyl 3-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]thiophene-2-carboxylate
• InChI: InChI=1S/C13H12F3NO5S/c1-3-22-11(19)7(10(18)13(14,15)16)6-17-8-4-5-23-9(8)12(20)21-2/h4-6,18H,3H2,1-2H3/b10-7+,17-6?
• InChI Key: IKSPHIMUXUABSE-UHIWHDDQSA-N
• Isomeric SMILES: CCOC(=O)/C(=C(\C(F)(F)F)/O)/C=NC1=C(SC=C1)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