2-(2-(2-Fluorophenyl)-2-oxoethyl)propanedinitrile

C₁₁H₇FN₂OCAS 312307-38-3202.19 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitrile

Properties

Molecular formula: C₁₁H₇FN₂O
Molar mass: 202.19 g/mol
Exact mass: 202.0542 Da
logP: 2.06Crippen estimate
Polar surface area: 64.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

312307-38-3

SMILES

N#CC(C#N)CC(=O)c1ccccc1F

InChIKey

NOUFLZSMHQHSHA-UHFFFAOYSA-N

InChI

InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2

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Names and synonyms

4 names

2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile
Propanedinitrile, 2-[2-(2-fluorophenyl)-2-oxoethyl]-
Propanedinitrile, [2-(2-fluorophenyl)-2-oxoethyl]-
2-(2-(2-Fluorophenyl)-2-oxoethyl)malononitrile

Work with 2-(2-(2-Fluorophenyl)-2-oxoethyl)propanedinitrile

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

3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-159 % similar 2-Bromo-2'-fluoroacetophenone655-15-254 % similar 3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester1479-24-944 % similar Sodium o-fluorobenzoate490-97-143 % similar 2-Fluorobenzoyl chloride393-52-242 % similar 2′-Fluoroacetophenone445-27-242 % similar 2-Fluorobenzoic acid445-29-442 % similar 4-Fluoro-1-indanone699-99-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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