CAS 1231930-33-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

2.1.2 InChI

InChI=1S/C11H12BrFN2/c1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h4-6H,1-3H3

2.1.3 InChI Key

SJQZRZLUEGCXFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC2=C(N1C(C)C)C=C(C=C2F)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1231930-33-8

2. 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

3. 6-bromo-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole

4. 6-bromo-4-fluoro-1-isopropyl-2-methylbenzimidazole

5. Mfcd16660227

6. 6-bromo-4-fluoro-1-isopropyl-2-methyl-1h-benzoimidazole

7. Schembl2490112

8. Amy3372

9. Dtxsid90719275

10. Bcp14302

11. Cs-m2089

12. Zinc72482083

13. Akos015920206

14. Sb15065

15. Ac-30667

16. As-19510

17. Sy110852

18. Db-107989

19. A1-04248

20. 6-bromo-4-fluoro-2-methyl-1-(propan-2-yl)-1h-benzimidazole

21. 1h-benzimidazole, 6-bromo-4-fluoro-2-methyl-1-(1-methylethyl)-

22. 1h-benzimidazole,6-bromo-4-fluoro-2-methyl-1-(1-methylethyl)-

2.3 Create Date

2012-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂BrFN₂
Molecular Weight	271.13 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	270.01679 g/mol
Monoisotopic Mass	270.01679 g/mol
Topological Polar Surface Area	17.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	237
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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