CAS 64169-67-1

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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

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 Formula	C₁₅H₁₀FNO
Molecular Weight	239.24 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	239.074642105 g/mol
Monoisotopic Mass	239.074642105 g/mol
Topological Polar Surface Area	33 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	342
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1