2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile

C₉H₅F₄NCAS 239087-11-7203.14 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

Identifiers

CAS number

239087-11-7

SMILES

N#CCc1ccc(C(F)(F)F)cc1F

InChIKey

ZLGSJWMEAQTLFY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

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

Work with 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile

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-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-161 % similar 2,4-Difluorophenylacetonitrile656-35-960 % similar 1-(Bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene239087-07-158 % similar 2-(4-Bromo-2-fluorophenyl)acetonitrile114897-91-557 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-757 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-456 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-254 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-054 % similar

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

Same formula

4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-6 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile80141-94-2

Elsewhere

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