1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene

2.1.2 InChI

InChI=1S/C15H10BrFS/c16-12-5-6-14(17)11(7-12)9-13-8-10-3-1-2-4-15(10)18-13/h1-8H,9H2

2.1.3 InChI Key

IKGTVOQAJKYBGO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1034305-17-3

2. 2-[(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene

3. 2-(5-bromo-2-fluorobenzyl)benzothiophene

4. Benzo[b]thiophene, 2-[(5-bromo-2-fluorophenyl)methyl]-

5. 2-(5-bromo-2-fluorobenzyl)-1-benzothiophene

6. 2-[(5-bromo-2-fluorophenyl)methyl]-benzo[b]thiophene

7. Mfcd28144826

8. Benzo[b]thiophene,2-((5-bromo-2-fluorophenyl)methyl)-

9. Benzo[b]thiophene,2-[(5-bromo-2-fluorophenyl)methyl]-

10. Schembl155503

11. Amy16552

12. Bcp12329

13. Cs-m2884

14. Akos024464817

15. Zinc113222386

16. Ds-8332

17. Ac-29055

18. Sy116155

19. 1-(benzo[b]thiophen-2-ylmethyl)-5-bromo-2-fluorobenzene

20. Benzo[b]thiophene, 2-[(5-bromo-2-fluorophenyl)methyl]-; 2-[(5-bromo-2-fluorophenyl)methyl]-benzo[b]thiophene

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₀BrFS
Molecular Weight	321.2 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	319.96706 g/mol
Monoisotopic Mass	319.96706 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	286
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

CAS 1034305-17-3