3,5-Bis(trifluoromethyl)benzeneacetonitrile

C₁₀H₅F₆NCAS 85068-32-2253.15 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₁₀H₅F₆N
Molar mass: 253.15 g/mol
Exact mass: 253.0326 Da
logP: 3.79Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation89.4% of notifiers
H319 Causes serious eye irritation89.4% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H335 May cause respiratory irritation87.2% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

85068-32-2

SMILES

N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

YXGWYBUKRTYHJM-UHFFFAOYSA-N

InChI

InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 3,5-bis(trifluoromethyl)-
[3,5-Bis(trifluoromethyl)phenyl]acetonitrile
1-(Cyanomethyl)-3,5-bis(trifluoromethyl)benzene
2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile
1-Cyanomethyl-3,5-di(trifluoromethyl)benzene
(3,5-Bis(trifluoromethyl)phenyl)acetonitrile

Work with 3,5-Bis(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-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-877 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-368 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-266 % similar 3,5-Bis(trifluoromethyl)benzyl chloride75462-59-855 % similar 3,5-Difluorophenylacetonitrile122376-76-550 % similar 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-850 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-650 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-5

Elsewhere

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