Methyl 3-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate

• Catalog: OFC648410246-1
• CAS: 648410-24-6
• Category: Fluorinated Thiophenes
• MDL Number: MFCD09998107

• IUPAC Name: methyl 3-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]-5-(4-fluorophenyl)thiophene-2-carboxylate
• InChI: InChI=1S/C19H15F4NO5S/c1-3-29-17(26)12(16(25)19(21,22)23)9-24-13-8-14(30-15(13)18(27)28-2)10-4-6-11(20)7-5-10/h4-9,25H,3H2,1-2H3/b16-12+,24-9?
• InChI Key: MJTXRCQJGCHFKF-BNCSHDPLSA-N
• Isomeric SMILES: CCOC(=O)/C(=C(\C(F)(F)F)/O)/C=NC1=C(SC(=C1)C2=CC=C(C=C2)F)C(=O)OC

• Molecular Formula: C19H15F4NO5S
• Molecular Weight: 445.38

• XLogP3-AA: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 445.06070640 g/mol
• Monoisotopic Mass: 445.06070640 g/mol
• Topological Polar Surface Area: 113Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 689