CAS 628692-22-8

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CHEMISTRY

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Chemistry

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Also known as: 628692-22-8, Pyridine, 2-chloro-3-fluoro-4-(trifluoromethyl)-, Mfcd04038326, C6h2clf4n, Schembl1961605, N-methyl-dl-asparticacid

Molecular Formula

C₆H₂ClF₄N

Molecular Weight

199.53 g/mol

InChI Key

YKQVABFVOGPIKX-UHFFFAOYSA-N

1 2D Structure

CAS 628692-22-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-3-fluoro-4-(trifluoromethyl)pyridine

2.1.2 InChI

InChI=1S/C6H2ClF4N/c7-5-4(8)3(1-2-12-5)6(9,10)11/h1-2H

2.1.3 InChI Key

YKQVABFVOGPIKX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN=C(C(=C1C(F)(F)F)F)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 628692-22-8

2. Pyridine, 2-chloro-3-fluoro-4-(trifluoromethyl)-

3. Mfcd04038326

4. C6h2clf4n

5. Schembl1961605

6. N-methyl-dl-asparticacid

7. Amy3120

8. Dtxsid20382315

9. Zinc2525284

10. Bbl102777

11. Stl556583

12. Akos005254439

13. Cs-w010501

14. Ps-8227

15. Sb52426

16. Ac-23695

17. Sy109485

18. 2-chloro-3-fluoro-4-trifluoromethylpyridine

19. Db-073209

20. Ft-0676863

21. A26040

22. 2-chloro-3-fluoro-4-(trifluoromethyl)pyridine, 97%

23. 2-chloro-3-fluoro-4-(trifluoromethyl)pyridine, Aldrichcpr

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₆H₂ClF₄N
Molecular Weight	199.53 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	198.9811894 g/mol
Monoisotopic Mass	198.9811894 g/mol
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	160
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