3-(Thien-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

• Catalog: OFC115957227
• CAS: 115957-22-7
• Category: Fluorinated Thiophenes
• Synonyms: 3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]-propanoic acid
• MDL Number: MFCD03001310

• IUPAC Name: 3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
• InChI: InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
• InChI Key: LAPSEFLUNMVPQL-UHFFFAOYSA-N
• Isomeric SMILES: C1=CSC(=C1)C(CC(=O)O)NC(=O)C(F)(F)F
• EC Number: 671-582-7

• Molecular Formula: C9H8F3NO3S
• Molecular Weight: 267.22
• Melting Point: 154-157 °C

• XLogP3-AA: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 267.01769878 g/mol
• Monoisotopic Mass: 267.01769878 g/mol
• Topological Polar Surface Area: 94.6Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308