CAS 763114-25-6

1 2D Structure

CAS 763114-25-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile

2.1.2 InChI

InChI=1S/C16H8FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h1-8H/b15-8-

2.1.3 InChI Key

MMPHWTMMVPBHRZ-NVNXTCNLSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CC3=CC(=C(C=C3)F)C#N)OC2=O

2.1.5 Isomeric SMILES

C1=CC=C2C(=C1)/C(=C/C3=CC(=C(C=C3)F)C#N)/OC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 763114-25-6

2. (z)-2-fluoro-5-((3-oxoisobenzofuran-1(3h)-ylidene)methyl)benzonitrile

3. 1379825-89-4

4. 2-fluoro-5-[(3-oxo-1(3h)-isobenzofuranylidene)methyl]-benzonitrile

5. 2-fluoro-5-[(z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile

6. 2-fluoro-5-[[3-oxoisobenzofuran-1(3h)-ylidene]methyl]benzonitrile

7. 2-fluoro-5-((3-oxo-1(3h)-isobenzofuranylidene)methyl)-benzonitrile

8. Schembl1689358

9. Amy8702

10. Dtxsid90704560

11. Cs-m0105

12. Mfcd13181869

13. Zinc71255887

14. Cs-12356

15. Ds-17743

16. Cs-0370601

17. A899949

18. 2-fluoro-5-[(z)-(3-oxo-2-benzofuran-1(3h)-ylidene)methyl]benzonitrile

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₈FNO₂
Molecular Weight	265.24 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	265.05390666 g/mol
Monoisotopic Mass	265.05390666 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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