1-{4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one

• ChemBase ID: 178362
• Molecular Formular: C13H10F3N3O5
• Molecular Mass: 345.2308096
• Monoisotopic Mass: 345.0572551
• SMILES: C1N(CC2c3c(C1C2)cc(c(c3)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CC2CC(C1)c1c2cc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
• InChIKey: BDTXJBWOCIFUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4,5-dinitro-10-azatricyclo[6.3.1.0^2,^7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{4,5-dinitro-10-azatricyclo[6.3.1.0^2,^7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethanone
• Synonyms: 2,2,2-Trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)ethanone; 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

Database IDs

• CAS Number: 230615-59-5
• PubChem SID: 164234272
• PubChem CID: 21864744

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3040347
• LogD (pH = 7.4): 2.3040347
• Log P: 2.3040347
• Molar Refractivity: 75.1361 cm^3
• Polarizability: 26.515228 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293705

Intermediate in the preparation of nicotinic receptor ligand analogs.

REFERENCES

• Coe, J., et al.: J. Med. Chem., 48, 3474 (2005)