2-Fluoro-6-(trifluoromethyl)phenylacetonitrile

C9H5F4NCAS 179946-34-0203.14 g/mol

Open in Covalent MOL file
FNFFF
Alkyl halideAryl halideNitrile

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
179946-34-0
SMILES
C1=CC(=C(C(=C1)F)CC#N)C(F)(F)F
InChIKey
SFLYZUWDTDYATN-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4N/c10-8-3-1-2-7(9(11,12)13)6(8)4-5-14/h1-3H,4H2

Weigh it out

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Work with 2-Fluoro-6-(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

2,6-Difluorobenzeneacetonitrile654-01-368 % similar 2-(Trifluoromethyl)benzeneacetonitrile3038-47-959 % similar 2-Fluoro-6-(trifluoromethyl)benzyl alcohol152211-15-958 % similar 2-Fluoro-6-(trifluoromethyl)benzylamine239087-06-058 % similar 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene239087-08-258 % similar 2-Chloro-6-fluorobenzeneacetonitrile75279-55-958 % similar 2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-354 % similar 2-Fluorobenzotrifluoride392-85-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-2

Elsewhere

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