4-Fluoro-2-(trifluoromethyl)phenylacetonitrile

C₉H₅F₄NCAS 80141-94-2203.14 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₉H₅F₄N
Molar mass: 203.14 g/mol
Exact mass: 203.0358 Da
logP: 2.91Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers

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

80141-94-2

SMILES

N#CCc1ccc(F)cc1C(F)(F)F

InChIKey

YTIAVOXEDRIPNR-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2

Weigh it out

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Names and synonyms

4 names

4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile
Benzeneacetonitrile, 4-fluoro-2-(trifluoromethyl)-
(4-Fluoro-2-trifluoromethylphenyl)acetonitrile
2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetonitrile

Work with 4-Fluoro-2-(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

2-(Trifluoromethyl)benzeneacetonitrile3038-47-964 % similar 2,4-Difluorophenylacetonitrile656-35-960 % similar (4-Fluoro-2-(trifluoromethyl)phenyl)methanamine202522-22-358 % similar 4-Fluoro-2-(trifluoromethyl)benzyl bromide206860-48-258 % similar 4-Fluoro-2-(trifluoromethyl)benzyl alcohol220227-29-258 % similar 2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-557 % similar 2,5-Difluorobenzeneacetonitrile69584-87-856 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-654 % 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 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-8 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-5

Elsewhere

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