CAS 1030825-20-7

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Also known as: 1030825-20-7, 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene, W76hxe3gl5, 2-(4-fluorophenyl)-5-[(5-bromo-2-methylphenyl)methyl]thiophene, Mfcd21496340, 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl]thiophene

Molecular Formula

C₁₈H₁₄BrFS

Molecular Weight

361.3 g/mol

InChI Key

VLRIERSBZHUCOW-UHFFFAOYSA-N

FDA UNII

W76HXE3GL5

1 2D Structure

CAS 1030825-20-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene

2.1.2 InChI

InChI=1S/C18H14BrFS/c1-12-2-5-15(19)10-14(12)11-17-8-9-18(21-17)13-3-6-16(20)7-4-13/h2-10H,11H2,1H3

2.1.3 InChI Key

VLRIERSBZHUCOW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)Br)CC2=CC=C(S2)C3=CC=C(C=C3)F

2.2 Other Identifiers

2.2.1 UNII

W76HXE3GL5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1030825-20-7

2. 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene

3. W76hxe3gl5

4. 2-(4-fluorophenyl)-5-[(5-bromo-2-methylphenyl)methyl]thiophene

5. Mfcd21496340

6. 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl]thiophene

7. 2-((5-bromo-2-methylphenyl)methyl)-5-(4-fluorophenyl)thiophene

8. 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)-thiophene

9. Thiophene, 2-((5-bromo-2-methylphenyl)methyl)-5-(4-fluorophenyl)-

10. Canagliflozin Intermediates

11. Unii-w76hxe3gl5

12. Schembl154701

13. Amy4161

14. Dtxsid10677368

15. Bcp07730

16. Cs-m1889

17. Bbl103020

18. Stl556829

19. Zinc71973419

20. Akos016004335

21. Ac-26308

22. As-20009

23. Da-28029

24. Sy112941

25. B5335

26. Ft-0697204

27. A852065

28. A1-00243

29. 2-(5-bromo-2-methylbenzyl)-5-(4-fluorphenyl)-thiophene

30. 2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

31. Thiophene,2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)-

32. 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene;2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl]thiophene

2.4 Create Date

2010-11-01

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄BrFS
Molecular Weight	361.3 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	359.99836 g/mol
Monoisotopic Mass	359.99836 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	329
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