CAS 920-66-1

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Also known as: 920-66-1, Hexafluoroisopropanol, 1,1,1,3,3,3-hexafluoropropan-2-ol, Hfip, Hexafluoro-2-propanol, Hexafluoroisopropyl alcohol

Molecular Formula

C₃H₂F₆O

Molecular Weight

168.04 g/mol

InChI Key

BYEAHWXPCBROCE-UHFFFAOYSA-N

FDA UNII

3D632GYQ50

1 2D Structure

CAS 920-66-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,1,3,3,3-hexafluoropropan-2-ol

2.1.2 InChI

InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

2.1.3 InChI Key

BYEAHWXPCBROCE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(F)(F)F)(C(F)(F)F)O

2.2 Other Identifiers

2.2.1 UNII

3D632GYQ50

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,1,1,3,3,3-hexafluoroisopropanol

2. Hexafluoro-2-propanol

3. Hexafluoroisopropanol

4. Hexafluoropropanol

2.3.2 Depositor-Supplied Synonyms

1. 920-66-1

2. Hexafluoroisopropanol

3. 1,1,1,3,3,3-hexafluoropropan-2-ol

4. Hfip

5. Hexafluoro-2-propanol

6. Hexafluoroisopropyl Alcohol

7. Bis(trifluoromethyl)methanol

8. 1,1,1,3,3,3-hexafluoroisopropanol

9. 2h-hexafluoroisopropanol

10. 1,1,1,3,3,3-hexafluoroisopropyl Alcohol

11. 2-propanol, 1,1,1,3,3,3-hexafluoro-

12. 2,2,2-trifluoro-1-(trifluoromethyl)ethanol

13. 1,1,1,3,3,3-hexafluoropropanol

14. Nsc 96336

15. Ethanol, 2,2,2-trifluoro-1-(trifluoromethyl)-

16. 2h-hexafluoro-2-propanol

17. Mfcd00011651

18. 1,1,1,3,3,3-hexafluoro-propan-2-ol

19. Sevoflurane Related Compound C

20. 1,1,1,3,3,3-hexafluoro-2-hydroxypropane

21. Chebi:63104

22. 1,1,1,3,3,3-hexafluoro-isopropanol

23. 3d632gyq50

24. 1,1,1,3,3,3-hexafluoroisopropane

25. Hexafluoro Isopropanol

26. Nsc-96336

27. 1 1 1 3 3 3-hexafluoroisopropanol

28. 1,1,1,3,3,3-hexafluoropropanol-2

29. 1,1,1,3,3,3-hexafluoro Propan-2-ol

30. Ccris 6043

31. 2h-perfluoro-2-propanol

32. Einecs 213-059-4

33. Brn 1841007

34. Unii-3d632gyq50

35. Ai3-29336

36. Hexafluorisopropanol

37. Cfh

38. Wln: Fxffyqxfff

39. .hfip

40. Hexafluoro-2-propanol, 1,1,1,3,3,3-

41. Schembl199

42. Cf3ch(oh)cf3

43. Ec 213-059-4

44. (cf3)2choh

45. Nciopen2_001854

46. Chembl1231750

47. Dtxsid1022134

48. 2-propanol,hexafluoro-(8ci,9ci)

49. 1,1,3,3,3-hexafluoroisopropanol

50. Bcp05614

51. Nsc96336

52. Zinc3860857

53. 1,1,3,3,3-hexafluoro-2-propanol

54. Akos003791253

55. 1,1,1,3,3,3-hexafluoro Isopropanol

56. 2-propanol,1,1,3,3,3-hexafluoro-

57. 1,1,3,3,3-hexafluoroisopropyl Alcohol

58. 2,2-trifluoro-1-(trifluoromethyl)ethanol

59. As-19154

60. Bp-21416

61. Cs-0017220

62. Ethanol,2,2-trifluoro-1-(trifluoromethyl)-

63. Ft-0605913

64. Ft-0690752

65. H0424

66. H1793

67. Sevoflurane Impurity C [ep Impurity]

68. Sevoflurane Related Compound C [usp-rs]

69. 1,1,1,3,3,3-hexafluoro-2-propanol, >=99%

70. Sr-01000944926

71. 1,1,1,3,3,3-hexafluoropropan-2-ol [for Hplc]

72. Q-101270

73. Q1123466

74. Sr-01000944926-1

75. 1,1,1,3,3,3-hexafluoro-2-propanol (peptide Grade)

76. 1,1,1,3,3,3-hexafluoro-2-propanol, >=99.5%

77. F9994-0607

78. 1,1,1,3,3,3-hexafluoro-2-propanol High Purity Grade 99.95+%

79. 1,1,1,3,3,3-hexafluoro-2-propanol, Puriss., >=99.0% (gc)

80. 1,1,1,3,3,3-hexafluoro-2-propanol Glass Distilled, Derivatization Grade

81. 1,1,1,3,3,3-hexafluoro-2-propanol, For Gc Derivatization, >=99.8%

82. Sevoflurane Related Compound C, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃H₂F₆O
Molecular Weight	168.04 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	168.00098366 g/mol
Monoisotopic Mass	168.00098366 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	97.1
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

Hexafluoroisopropanol has known human metabolites that include (2S,3S,4S,5R)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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