CAS 61718-80-7

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Also known as: 61718-80-7, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one, 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one, (4-methoxybutyl)(4-trifluoromethylphenyl)methanone, Fluvoxamine (ketone)

Molecular Formula

C₁₃H₁₅F₃O₂

Molecular Weight

260.25 g/mol

InChI Key

VYKSRLDHXQURKA-UHFFFAOYSA-N

FDA UNII

8D8A03845N

1 2D Structure

CAS 61718-80-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

2.1.2 InChI

InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3

2.1.3 InChI Key

VYKSRLDHXQURKA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8D8A03845N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 61718-80-7

2. 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone

3. 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one

4. 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

5. (4-methoxybutyl)(4-trifluoromethylphenyl)methanone

6. Fluvoxamine (ketone)

7. 5-methoxy-4'-(trifluoromethyl)valerophenone

8. 5-methoxy-4-trifluoromethyl Valerophenone

9. 8d8a03845n

10. 1-pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-

11. 5-methoxy-1-(4-(trifluoromethyl)phenyl)-1-pentanone

12. 5-methoxy-1-[4-(trifluoromethyl)-phenyl]pentan-1-one

13. 1-pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-

14. Unii-8d8a03845n

15. Fluvoxamine Impurity D

16. Ec 425-000-1

17. Schembl2671567

18. Dtxsid60210724

19. Bcp10170

20. Mfcd06658173

21. Zinc16158744

22. Akos005064032

23. Ac-1407

24. Ps-7367

25. 5-methoxy-4'-trifluoromethylvalerophenone

26. Db-001107

27. Cs-0103012

28. Ft-0640783

29. C75897

30. Omega-methoxy-4'-(trifluoromethyl)valerophenone

31. 718m807

32. Fluvoxamine Maleate Impurity D [ep Impurity]

33. Q-101520

34. 5-methoxy-1-[4-(trifluoromethyl)-phenyl]-1-pentanone

35. Q27270215

36. 5-methoxy-4'-(trifluoromethyl)valerophenone Ketone

37. 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one;fluvoxketone

38. Fluvoxamine Maleate Impurity, 5-methoxy-4'-(trifluoromethyl)valerophenone Ketone- [usp Impurity]

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅F₃O₂
Molecular Weight	260.25 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	260.10241420 g/mol
Monoisotopic Mass	260.10241420 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	256
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