Cas no 646455-48-3 (1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane)

1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane structure
646455-48-3 structure
Product Name:1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CAS No:646455-48-3
MF:C12H14F3N3O2
MW:289.25367307663
MDL:MFCD00816865
CID:961343
PubChem ID:2779425
Update Time:2025-04-19

1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane Chemical and Physical Properties

Names and Identifiers

    • 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
    • 1-[2-Nitro-4-(trifluoromethyl)phenyl-[1,4]diazepane hydrochloride
    • 1-[2-Nitro-4-(trifluoromethyl)-phenyl]-1,4-diazepane
    • 1H-1,4-diazepine, hexahydro-1-[2-nitro-4-(trifluoromethyl)phenyl]-
    • MFCD00816865
    • AKOS009158895
    • 1Z-0807
    • SCHEMBL19217687
    • DTXSID90381436
    • 646455-48-3
    • SMR000336887
    • CHEMBL1578508
    • 1-(2-Nitro-4-(trifluoromethyl)phenyl)-1,4-diazepane
    • SCHEMBL19217685
    • 1-[2-nitro-4-(trifluoromethyl)phenyl]homopiperazine
    • DB-054707
    • HMS2737N21
    • MLS000763541
    • MDL： MFCD00816865
    • Inchi： 1S/C12H14F3N3O2/c13-12(14,15)9-2-3-10(11(8-9)18(19)20)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7H2
    • InChI Key： NPWQDZRJYNUBQA-UHFFFAOYSA-N
    • SMILES： FC(C1C=CC(=C(C=1)[N+](=O)[O-])N1CCNCCC1)(F)F

Computed Properties

  • Exact Mass: 289.10392
  • Monoisotopic Mass: 289.10381118g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 3
  • Complexity: 346
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.5
  • Topological Polar Surface Area: 61.1?2

Experimental Properties

  • PSA: 58.41

1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane Security Information

1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane Pricemore >>

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