CAS 158063-66-2

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Also known as: 158063-66-2, 4-(trifluoromethyl)pyridine-3-carboxylic acid, 3-pyridinecarboxylic acid, 4-(trifluoromethyl)-, 4-trifluoromethylnicotinic acid, Tfna, 4-trifluoromethyl-nicotinic acid

Molecular Formula

C₇H₄F₃NO₂

Molecular Weight

191.11 g/mol

InChI Key

LMRJHNFECNKDKH-UHFFFAOYSA-N

FDA UNII

04F679X18B

1 2D Structure

CAS 158063-66-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(trifluoromethyl)pyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)

2.1.3 InChI Key

LMRJHNFECNKDKH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN=CC(=C1C(F)(F)F)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

04F679X18B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 158063-66-2

2. 4-(trifluoromethyl)pyridine-3-carboxylic Acid

3. 3-pyridinecarboxylic Acid, 4-(trifluoromethyl)-

4. 4-trifluoromethylnicotinic Acid

5. Tfna

6. 4-trifluoromethyl-nicotinic Acid

7. 4-(trifluoromethyl)-3-pyridinecarboxylic Acid

8. 4-trifluoromethylpyridine-3-carboxylic Acid

9. Flonicamid (free Acid)

10. Mfcd00082626

11. 04f679x18b

12. Flonicamid (free Acid) 100 Microg/ml In Acetonitrile

13. Maybridge1_006267

14. 4-(trifluoromethyl)nicotinicacid

15. 4-trifluoromethyl Nicotinic Acid

16. Unii-04f679x18b

17. Schembl379950

18. Hms559e19

19. Zinc77309

20. Dtxsid60380557

21. 4-(trifluoromethyl)-nicotinic Acid

22. Act02437

23. Bcp26774

24. Bbl100515

25. Stl554309

26. Akos005063385

27. Ac-6898

28. Cs-w019964

29. Fs-1142

30. Pb25961

31. Sy007861

32. 4-trifluoromethyl-3-pyridinecarboxylic Acid

33. Db-011246

34. 4-trifluoromethyl-3-pyridine Carboxylic Acid

35. 4-trifluoromethyl-pyridine-3-carboxylic Acid

36. Am20050841

37. C2592

38. Ft-0616933

39. T2742

40. 063t662

41. 4-trifluoromethyl-3-pyridincarboxylic Acid

42. 4-(trifluoromethyl)pyridine-3-carboxylic Acid, 98%

43. Q-101056

44. Q27247649

45. 4-trifluoromethyl-nicotinic Acid;4-(trifluoromethyl)nicotinic Acid

46. 2d 3d Load Save Zoom 4-(trifluoromethyl)nicotinic Acid

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₄F₃NO₂
Molecular Weight	191.11 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	191.01941286 g/mol
Monoisotopic Mass	191.01941286 g/mol
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	204
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