2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

C₁₆H₈FNO₂CAS 763114-25-6265.24 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ester Lactone Nitrile

Properties

Molecular formula: C₁₆H₈FNO₂
Molar mass: 265.24 g/mol
Exact mass: 265.0539 Da
logP: 3.37Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

763114-25-6

SMILES

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

InChIKey

MMPHWTMMVPBHRZ-UHFFFAOYSA-N

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

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Names and synonyms

1 names

2-Fluoro-5-[(3-oxo-1(3H)-isobenzofuranylidene)methyl]-benzonitrile

Work with 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzylidenephthalide575-61-155 % similar 3-(p-Chlorobenzylidene)phthalide20526-97-052 % similar 2-Fluoro-5-formylbenzonitrile218301-22-550 % similar 3-Cyano-4-fluorobenzoic acid171050-06-941 % similar Propylidenephthalide17369-59-440 % similar 2,5-Difluorobenzonitrile64248-64-239 % similar Methyl 4-cyano-3-fluorobenzoate268734-34-539 % similar Butylidenephthalide551-08-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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