AG002M2E

230615-59-5 | Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)-

AG002M2E

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CAS Number	230615-59-5
Catalog Number	AG002M2E(AGN-PC-0QZK0S)
Chemical Name	Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)-
IUPAC Name	1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
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
InChI Key	BDTXJBWOCIFUMR-UHFFFAOYSA-N
MDL Number	MFCD10566032
Molecular Formula	C13H10F3N3O5
Molecular Weight	345.2308
SMILES	N(=O)(=O)c1cc2c(cc1N(=O)=O)C1CC2CN(C1)C(=O)C(F)(F)F
Synonyms	230615-59-5, 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine, 1-(7,8-Dinitro-4,5-dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)-, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)-, 3-(Trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1H-1,5-methanobenzo[d]azepine, Vareniline, BDTXJBWOCIFUMR-UHFFFAOYSA-N, SCHEMBL1903629, CTK4F0791, DTXSID90619029, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4-6-trien-10-yl)-2,2,2-trifluoroethanone, BCP10356, CS-B0006, MFCD10566032, AKOS016009780, AC-9011, 7,8-dinitro-3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine, SY041559, AX8110153, FT-0675012, MFCD22208548 (95%), A1-03226, J-014967, 1 -(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(4, 5-Dinitro-10-aza-tricyclo(6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7 ]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-triflouro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifloro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-triflouroethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2.2,2-trifluoro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(4,5-Dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3.5-trien-10-yl)-2.2.2-trifluoro-ethanone, 1-(7,8-Dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one, 1-(7,8-Dinitro-4,5-dihydro-1H-1,5-methanobenzo-[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone, 2,2,2-Trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3H-3-benzazepin-3-yl)ethanone,

Complexity	537
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	345.057g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	345.234g/mol
Monoisotopic Mass	345.057g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	112A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number