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 Formula	C₆H₅BrClFN₂
Molecular Weight	239.47 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	237.93087 g/mol
Monoisotopic Mass	237.93087 g/mol
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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