chempirical

3-Fluoro-5-methylbenzonitrile

C8H6FNCAS 216976-30-6135.14 g/mol

Open in Covalent MOL file
FN
Aryl halideNitrile

Properties

Molecular formula
C8H6FN
Molar mass
135.14 g/mol
Exact mass
135.0484 Da
logP
2.01Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
216976-30-6
SMILES
CC1=CC(=CC(=C1)F)C#N
InChIKey
GKUQCZSZQBEHCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-Fluoro-5-methylbenzonitrile

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

3,5-Dimethylbenzonitrile22445-42-768 % similar 3,5-Difluorobenzonitrile64248-63-168 % similar 3-Bromo-5-fluorobenzonitrile179898-34-155 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-150 % similar 3-Fluorobenzonitrile403-54-350 % similar 3-Methylbenzonitrile620-22-448 % similar 5-Methyl-3-pyridinecarbonitrile42885-14-347 % similar 5-Fluoro-3-pyridinecarbonitrile696-42-447 % similar

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

Same formula

4-Fluoro-2-methylbenzonitrile147754-12-9 3-Fluoro-4-methylbenzonitrile170572-49-3 3-Fluoro-2-methylbenzonitrile185147-06-2 4-Fluoro-3-methylbenzonitrile185147-08-4 2-Fluoro-6-methylbenzonitrile198633-76-0 2-Fluorobenzeneacetonitrile326-62-5 7-Fluoro-1H-indole387-44-0 5-Fluoroindole399-52-0

Elsewhere

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