CAS 763114-25-6

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 37 Related Intermediates

2 Suppliers
2 End Use APIs
37 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 763114-25-6, (z)-2-fluoro-5-((3-oxoisobenzofuran-1(3h)-ylidene)methyl)benzonitrile, 1379825-89-4, 2-fluoro-5-[(3-oxo-1(3h)-isobenzofuranylidene)methyl]-benzonitrile, 2-fluoro-5-[(z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile, 2-fluoro-5-[[3-oxoisobenzofuran-1(3h)-ylidene]methyl]benzonitrile

Molecular Formula

C₁₆H₈FNO₂

Molecular Weight

265.24 g/mol

InChI Key

MMPHWTMMVPBHRZ-NVNXTCNLSA-N

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