2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile

C₉H₅F₄NCAS 239087-10-6203.14 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

239087-10-6

SMILES

N#CCc1cccc(C(F)(F)F)c1F

InChIKey

VUUVDTMSSVKPDJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzeneacetonitrile, 2-fluoro-3-(trifluoromethyl)-
(2-Fluoro-3-trifluoromethylphenyl)acetonitrile
2-[2-Fluoro-3-(trifluoromethyl)phenyl]acetonitrile

Work with 2-Fluoro-3-(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-(Trifluoromethyl)benzeneacetonitrile3038-47-974 % similar 2,3-Difluorobenzeneacetonitrile145689-34-560 % similar 1-(Bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene184970-25-058 % similar 2-Fluorobenzeneacetonitrile326-62-549 % similar 1,2-Difluoro-3-(trifluoromethyl)benzene64248-59-549 % similar 1,2-Benzenediacetonitrile613-73-048 % similar 3-Bromo-2-fluorobenzotrifluoride144584-67-847 % similar 2-(Trifluoromethyl)benzenemethanamine3048-01-947 % similar

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

Same formula

4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-7 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile80141-94-2

Elsewhere

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