CAS 94695-52-0

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Also known as: 94695-52-0, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid, Mfcd01173812, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinoline carboxylic acid

Molecular Formula

C₁₃H₈F₃NO₃

Molecular Weight

283.20 g/mol

InChI Key

NMASXYCNDJMMFR-UHFFFAOYSA-N

1 2D Structure

CAS 94695-52-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)

2.1.3 InChI Key

NMASXYCNDJMMFR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 94695-52-0

2. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

3. 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic Acid

4. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

5. Mfcd01173812

6. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinoline Carboxylic Acid

7. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoq

8. Moxifloxacin Impurity 25

9. Oprea1_560856

10. Schembl500719

11. Dtxsid00336679

12. Bcp33631

13. Bbl102846

14. Stl556654

15. Akos022500043

16. Sb71600

17. Ds-11919

18. Sy105842

19. Cs-0036600

20. Ft-0665407

21. A916437

22. Sr-01000220575

23. Sr-01000220575-1

24. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic Acid

25. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-quinoline-3-carboxylic Acid

26. 1-cyclopropyl-1,4-dihydro-4-oxo-6,7,8-trifluoroquinoline-3-carboxylic Acid

27. 1-cyclopropyl-1,4-dihydro-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic Acid

28. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic Acid

29. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylicacid

30. 1-cyclopropyl-6,7,8-trifluoro1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

31. 1-cyclopropyl-6,7,8-trifluoro -1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

32. 1-cyclopropyl-6,7,8-trifluoro-1, 4-dihydro-4-oxo-quinoline-3-carboxylic Acid

33. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro -4-oxoquinoline-3-carboxylic Acid

34. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4- Oxoquinoline-3-carboxylic Acid

35. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

36. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic Acid #

37. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic Acid

38. 6,7,8-trifluoro-1-cyclopropyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₈F₃NO₃
Molecular Weight	283.20 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	57.6
Heavy Atom Count	20
Formal Charge	0
Complexity	491
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