4-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methoxyl]benzoic acid

• Catalog: OFC886762341
• CAS: 886762-34-1
• Category: Fluorinated Pyrimidines
• MDL Number: MFCD07368672

• IUPAC Name: 4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy]benzoic acid
• InChI: InChI=1S/C16H12F6N2O5/c17-15(18,19)7-28-12-5-13(29-8-16(20,21)22)24-11(23-12)6-27-10-3-1-9(2-4-10)14(25)26/h1-5H,6-8H2,(H,25,26)
• InChI Key: VUZZXQRZVGVSJO-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)OCC2=NC(=CC(=N2)OCC(F)(F)F)OCC(F)(F)F

• Molecular Formula: C16H12F6N2O5
• Molecular Weight: 426.27

• XLogP3-AA: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 426.06504046 g/mol
• Monoisotopic Mass: 426.06504046 g/mol
• Topological Polar Surface Area: 90.8Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 499