2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione

• Catalog: OFC104206657
• CAS: 104206-65-7
• Category: Fluorinated APIs
• Synonyms: Nitisinone
• Purity: >98%

• IUPAC Name: 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
• InChI: InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
• InChI Key: OUBCNLGXQFSTLU-UHFFFAOYSA-N
• Isomeric SMILES: C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• EC Number: 691-056-0

• Molecular Formula: C14H10F3NO5
• Molecular Weight: 329.23

• XLogP3-AA: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 329.05110691 g/mol
• Monoisotopic Mass: 329.05110691 g/mol
• Topological Polar Surface Area: 97Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524