CAS 230615-51-7

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Chemistry

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Also known as: 230615-51-7, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-, 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, Schembl1971200

Molecular Formula

C₁₃H₁₂F₃NO

Molecular Weight

255.23 g/mol

InChI Key

LMOTUASGGOAXPT-UHFFFAOYSA-N

1 2D Structure

CAS 230615-51-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2

2.1.3 InChI Key

LMOTUASGGOAXPT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CN(CC1C3=CC=CC=C23)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-51-7

2. 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine

3. Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-

4. 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

5. 1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

6. Schembl1971200

7. Dtxsid30619028

8. Cs-b0005

9. 3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine

10. Mfcd11042282

11. 1,5-methano-1h-3-benzazepine, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-

12. Akos016005210

13. Ac-9012

14. Ds-3966

15. Ft-0701050

16. J-506857

17. 1-(10-aza-tricyclo(6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2.2,2-trifluoro-ethanone

18. 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2trifluoro-ethanone

19. 1-(10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

20. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)ethan-1-one

21. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)ethan-1-one

22. Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂F₃NO
Molecular Weight	255.23 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	255.08709849 g/mol
Monoisotopic Mass	255.08709849 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1