CAS 1227594-89-9

1 2D Structure

CAS 1227594-89-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-fluoro-4-(trifluoromethyl)-1H-pyridin-2-one

2.1.2 InChI

InChI=1S/C6H3F4NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)

2.1.3 InChI Key

CUVQCPUTFJFSFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CNC(=O)C(=C1C(F)(F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1227594-89-9

2. 3-fluoro-4-(trifluoromethyl)pyridin-2-ol

3. 2-hydroxy-3-fluoro-4-(trifluoromethyl)pyridine

4. 3-fluoro-4-(trifluoromethyl)-1h-pyridin-2-one

5. 3-fluoro-2-hydroxy-4-(trifluoromethyl)pyridine

6. Schembl2508125

7. Schembl15777925

8. Amy6388

9. Dtxsid10700741

10. Bbl101516

11. Mfcd16611126

12. Stl555312

13. Zinc95627767

14. Akos005258777

15. Ds-9828

16. Sb52875

17. Ac-31968

18. 3-fluoro-4-(trifluoromethyl)-2-pyridinol

19. Cs-0086944

20. O11006

21. A905185

22. Au-004/43508146

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₆H₃F₄NO
Molecular Weight	181.09 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	181.01507637 g/mol
Monoisotopic Mass	181.01507637 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	276
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

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