4-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methylthio]aniline

• Catalog: OFC400007741
• CAS: 400007-74-1
• Category: Fluorinated Pyrimidines
• Synonyms: 4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]aniline
• MDL Number: MFCD01319530

• IUPAC Name: 4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]aniline
• InChI: InChI=1S/C15H13F6N3O2S/c16-14(17,18)7-25-12-5-13(26-8-15(19,20)21)24-11(23-12)6-27-10-3-1-9(22)2-4-10/h1-5H,6-8,22H2
• InChI Key: LBNXFHOBZLWVJQ-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC(=CC=C1N)SCC2=NC(=CC(=N2)OCC(F)(F)F)OCC(F)(F)F

• Molecular Formula: C15H13F6N3O2S
• Molecular Weight: 413.34

• XLogP3-AA: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 413.06326681 g/mol
• Monoisotopic Mass: 413.06326681 g/mol
• Topological Polar Surface Area: 95.6Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 420