3-Fluoro-5-(trifluoromethyl)phenylacetonitrile

C9H5F4NCAS 239087-12-8203.14 g/mol

Open in Covalent MOL file
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Alkyl halideAryl halideNitrile

Properties

Molecular formula
C9H5F4N
Molar mass
203.14 g/mol
Exact mass
203.0358 Da
logP
2.91Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

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

Precautionary statements

P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, P501

Identifiers

CAS number
239087-12-8
SMILES
C1=C(C=C(C=C1C(F)(F)F)F)CC#N
InChIKey
HKCQBEWZJZKBQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2

Weigh it out

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Work with 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile

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-Bis(trifluoromethyl)benzeneacetonitrile85068-32-277 % similar 3,5-Difluorophenylacetonitrile122376-76-567 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-358 % similar 3-Fluoro-5-(trifluoromethyl)benzenemethanamine150517-77-457 % similar 3-Fluoro-5-(trifluoromethyl)benzyl alcohol184970-29-457 % similar 3-Fluoro-5-(trifluoromethyl)benzyl bromide239087-09-357 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-256 % similar 3-Chloro-5-fluorophenylacetonitrile493038-93-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-0 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-8 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-6 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-7 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-5 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-2

Elsewhere

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