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2D Structure
Also known as: 35480-52-5, 2,5-bis(trifluoroethoxy)benzoic acid, Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)-, Id4jp01l3w, Mfcd00221424, 2,5-di(2,2,2-trifluoroethoxy)benzoic acid
Molecular Formula
C11H8F6O4
Molecular Weight
318.17  g/mol
InChI Key
YPGYLCZBZKRYQJ-UHFFFAOYSA-N
FDA UNII
ID4JP01L3W

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
2.1.2 InChI
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
2.1.3 InChI Key
YPGYLCZBZKRYQJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1OCC(F)(F)F)C(=O)O)OCC(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
ID4JP01L3W
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 35480-52-5

2. 2,5-bis(trifluoroethoxy)benzoic Acid

3. Benzoic Acid, 2,5-bis(2,2,2-trifluoroethoxy)-

4. Id4jp01l3w

5. Mfcd00221424

6. 2,5-di(2,2,2-trifluoroethoxy)benzoic Acid

7. Flecainide Acid

8. Flecainide Impurity D

9. 2,5-bis(2,2,2-trifluoroethoxy)benzoicacid

10. Unii-id4jp01l3w

11. Ec 609-132-9

12. Schembl978291

13. Dtxsid50371111

14. Zinc156160

15. Act11932

16. Amy18282

17. Cs-m0605

18. Akos015852999

19. Flecainide Acid [usp Impurity]

20. Ac-3902

21. Ps-7060

22. Sy017998

23. Db-020015

24. 2,5-bis(2,2,2-trifluorethoxy)benzoic Acid

25. Ft-0639262

26. 2,5-di-(2,2,2-trifluoroethoxy)benzoic Acid

27. En300-76845

28. 2,5-bis (2,2,2-trifluoroethoxy)benzoic Acid

29. A19961

30. 480b525

31. Q-100990

32. 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid, Aldrichcpr

33. Z1777729343

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 318.17 g/mol
Molecular Formula C11H8F6O4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass318.03267770 g/mol
Monoisotopic Mass318.03267770 g/mol
Topological Polar Surface Area55.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity354
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1