4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile

C₉H₅F₄NCAS 220239-65-6203.14 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

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H311 Toxic in contact with skin50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

220239-65-6

SMILES

N#CCc1ccc(F)c(C(F)(F)F)c1

InChIKey

ZWNJWEIQLXEBAM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzeneacetonitrile, 4-fluoro-3-(trifluoromethyl)-
(4-Fluoro-3-trifluoromethylphenyl)acetonitrile
2-[4-Fluoro-3-(trifluoromethyl)phenyl]acetonitrile
4-Fluoro-3-(trifluoromethyl)phenylacetonitrile

Work with 4-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

3,4-Difluorobenzeneacetonitrile658-99-164 % similar 4-(Bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene184970-26-158 % similar 4-Fluoro-3-(trifluoromethyl)benzyl alcohol67515-61-158 % similar [4-Fluoro-3-(trifluoromethyl)phenyl]methanamine67515-74-658 % similar 2-(3-Bromo-4-fluorophenyl)acetonitrile501420-63-957 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-254 % similar 4-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-754 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-353 % 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 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 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-2

Elsewhere

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