Colby trifluoromethylation reagent

• Catalog: OFC1400691555
• CAS: 1400691-55-5
• Category: Trifluoromethylation Agents
• Synonyms: Hexafluoroacetone hydrate-1,8-diazo-bicyclo[5.4.0]undec-7-ene salt
• Purity: ≥95%
• MDL Number: MFCD22417241

• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-olate;2,3,4,5,7,8,9,10-octahydro-1H-pyrido[1,2-a][1,3]diazepin-6-ium
• InChI: InChI=1S/C9H16N2.C3HF6O2/c1-3-7-11-8-4-2-6-10-9(11)5-1;4-2(5,6)1(10,11)3(7,8)9/h1-8H2;10H/q;-1/p+1
• InChI Key: KLFPIGGEHCRUOP-UHFFFAOYSA-O
• Isomeric SMILES: C1CC[N+]2=C(C1)NCCCC2.C(C(F)(F)F)(C(F)(F)F)(O)[O-]

• Molecular Formula: C12H18F6N2O2
• Molecular Weight: 336.27
• Storage: Store at RT

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 336.12724679 g/mol
• Monoisotopic Mass: 336.12724679 g/mol
• Topological Polar Surface Area: 58.3Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 303