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Also known as: 64169-67-1, 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, Rac-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile, 5-isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-, 1-(4-fluorophenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile, Schembl1686
Molecular Formula
C15H10FNO
Molecular Weight
239.24  g/mol
InChI Key
YXCRMKYHFFMNPT-UHFFFAOYSA-N

CAS 64169-67-1
1 2D Structure

CAS 64169-67-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
2.1.2 InChI
InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2
2.1.3 InChI Key
YXCRMKYHFFMNPT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)C3=CC=C(C=C3)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 64169-67-1

2. 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

3. Rac-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

4. 5-isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-

5. 1-(4-fluorophenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile

6. Schembl1686

7. 5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran

8. Dtxsid70431862

9. 1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

10. 1-(4-fluorophenyl)-1, 3-dihydro-isobenzofuran-5-carbonitrile

11. Mfcd06200812

12. Rac-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile

13. 1- Pound 4-fluorophenyl Pound(c)-1,3-dihydro-isobenzofuran-5-carbonitrile

14. Akos005065533

15. Hf-0004

16. Ac-15825

17. Db-018582

18. Cs-0155764

19. F0879

20. Ft-0640931

21. F20485

22. 169f671

23. A834661

24. J-503301

25. 1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5carbonitrile

26. 1-(4-fluorophenyl)-1.3-dihydro-isobenzofuran-5-carbonitrile

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 239.24 g/mol
Molecular Formula C15H10FNO
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass239.074642105 g/mol
Monoisotopic Mass239.074642105 g/mol
Topological Polar Surface Area33 Ų
Heavy Atom Count18
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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