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Also known as: 720-94-5, 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione, 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, 1,3-butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-, 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione

Molecular Formula

C₁₁H₉F₃O₂

Molecular Weight

230.18 g/mol

InChI Key

WRZMHTIRFOFFPY-UHFFFAOYSA-N

1 2D Structure

CAS 720-94-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

2.1.2 InChI

InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

2.1.3 InChI Key

WRZMHTIRFOFFPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 720-94-5

2. 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione

3. 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

4. L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

5. 1,3-butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-

6. 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione

7. 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione

8. 4,4,4-trifluoro-1-p-tolyl-butane-1,3-dione

9. 4,4,4-trifluoro-1-(p-tolyl)-1,3-butanedione

10. 1-(4-methylphenyl)-4,4,4-triflurobutane-1,3-dione

11. 3-(4-methylbenzoyl)-1,1,1-trifluoroacetone

12. Mfcd00517909

13. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3 Butanedione

14. Ec 615-712-2

15. Schembl1593867

16. Amy6849

17. Dtxsid00338613

18. 3-methylbut-2-enylformate

19. Act04868

20. Albb-006417

21. Bcp08844

22. Bbl010147

23. Stk298732

24. Akos000210504

25. Zinc100003183

26. Sb38445

27. As-11425

28. Sy038487

29. Ft-0632874

30. T2997

31. 1,3-butanedione, 4,4,4-trifluoro-1-p-tolyl-

32. 720m945

33. A837422

34. J-513961

35. 1-(4-methylphenyl)-4,4,4-trifluoro-1,3-butanedione

36. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione

37. 1-(4-methyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione

38. 4,4,4-trifluoro-1-(4-methyl-phenyl)-butane-1,3-dione

39. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione #

40. 4,4,4-trifluoro-1-(4-methylphenyl)-butane-1,3-dione

41. 4-(4'-methylphenyl)-1,1,1-trifluoro-2,4-butanedione

42. 1-(4-methylphenyl)-4,4,4-trifluorobutane - 1,3- Dione

43. Benzene, 1-(3-trifluoromethyl-3-hydroxypropenoyl)-4-methyl-

44. 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione, Aldrichcpr

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉F₃O₂
Molecular Weight	230.18 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	230.05546401 g/mol
Monoisotopic Mass	230.05546401 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	275
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1