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Also known as: 188416-28-6, 6-(1-bromoethyl)-4-chloro-5-fluoropyrimidine, 6-(1-bromo-ethyl)-4-chloro-5-fluoropyrimidine, 188416-30-0, 4-chloro-5-fluoro-6-(1-bromoethyl)-pyrimidine, Voriconazole impurity 3
Molecular Formula
C6H5BrClFN2
Molecular Weight
239.47  g/mol
InChI Key
AAESVRBYUDTWKH-UHFFFAOYSA-N

CAS 188416-28-6
1 2D Structure

CAS 188416-28-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(1-bromoethyl)-6-chloro-5-fluoropyrimidine
2.1.2 InChI
InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3
2.1.3 InChI Key
AAESVRBYUDTWKH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C1=C(C(=NC=N1)Cl)F)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 188416-28-6

2. 6-(1-bromoethyl)-4-chloro-5-fluoropyrimidine

3. 6-(1-bromo-ethyl)-4-chloro-5-fluoropyrimidine

4. 188416-30-0

5. 4-chloro-5-fluoro-6-(1-bromoethyl)-pyrimidine

6. Voriconazole Impurity 3

7. Schembl824165

8. Dtxsid90940340

9. Bcp04244

10. Mfcd08458246

11. Akos015892507

12. Ac-9024

13. Am84648

14. Cs-0001499

15. Ft-0651931

16. A24992

17. F19199

18. 6-(1-bromoethyl)-4-chloro-5-fluoro Pyrimidine

19. 416b286

20. Pyrimidine,4-(1-bromoethyl)-6-chloro-5-fluoro-

21. J-517977

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 239.47 g/mol
Molecular Formula C6H5BrClFN2
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass237.93087 g/mol
Monoisotopic Mass237.93087 g/mol
Topological Polar Surface Area25.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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