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Also known as: 898566-17-1, 2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene, 2-(4-fluorophenyl)-5-((5-iodo-2-methylphenyl)methyl)thiophene, Mfcd12405593, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl) methyl]thiophene, Ec 618-312-6
Molecular Formula
C18H14FIS
Molecular Weight
408.3  g/mol
InChI Key
MGXZKAYHSITHMW-UHFFFAOYSA-N

CAS 898566-17-1
1 2D Structure

CAS 898566-17-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
2.1.2 InChI
InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
2.1.3 InChI Key
MGXZKAYHSITHMW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=C(C=C3)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 898566-17-1

2. 2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene

3. 2-(4-fluorophenyl)-5-((5-iodo-2-methylphenyl)methyl)thiophene

4. Mfcd12405593

5. 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl) Methyl]thiophene

6. Ec 618-312-6

7. Schembl1585350

8. Amy4389

9. Dtxsid80672128

10. Bcp07751

11. Cs-m1890

12. Thiophene,2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]-

13. Zinc39351846

14. Akos005145830

15. Ac-5965

16. As-20008

17. Sy047875

18. Db-078530

19. Ft-0646688

20. 566f171

21. A843352

22. J-524957

23. 2-(5-iodo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

24. 1,3,5-tri-o-acetyl-2-deoxy-

25. A-d-erythro Cpentofuranose

26. 2-(4-fluorophenyl)-5-[(5-iodanyl-2-methyl-phenyl)methyl]thiophene

27. Thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

2.3 Create Date
2010-06-21
3 Chemical and Physical Properties
Molecular Weight 408.3 g/mol
Molecular Formula C18H14FIS
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass407.98450 g/mol
Monoisotopic Mass407.98450 g/mol
Topological Polar Surface Area28.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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