chempirical

2,4,6-Trifluorophenylacetonitrile

C8H4F3NCAS 220227-80-5171.12 g/mol

Open in Covalent MOL file
FNFF
Aryl halideNitrile

Properties

Molecular formula
C8H4F3N
Molar mass
171.12 g/mol
Exact mass
171.0296 Da
logP
2.17Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
220227-80-5
SMILES
C1=C(C=C(C(=C1F)CC#N)F)F
InChIKey
IHCQMVSMIRAMBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2

Weigh it out

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

Work with 2,4,6-Trifluorophenylacetonitrile

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-Difluorobenzeneacetonitrile654-01-361 % similar 2,4-Difluorophenylacetonitrile656-35-958 % similar 2,5-Difluorobenzeneacetonitrile69584-87-853 % similar 2-Chloro-6-fluorobenzeneacetonitrile75279-55-952 % similar 3-Fluorobenzeneacetonitrile501-00-847 % similar 3,4-Difluorobenzeneacetonitrile658-99-147 % similar 4-Fluorobenzeneacetonitrile459-22-347 % similar 2,3,4,5,6-Pentafluorobenzeneacetonitrile653-30-546 % similar

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

Same formula

2,3,6-Trifluorobenzeneacetonitrile114152-21-5 2,4,5-Trifluorophenylacetonitrile220141-74-2 3,4,5-Trifluorophenylacetonitrile220228-03-5 2,3,4-Trifluorophenylacetonitrile243666-13-9 3-(Trifluoromethyl)benzonitrile368-77-4 2-(Trifluoromethyl)benzonitrile447-60-9 4-(Trifluoromethyl)benzonitrile455-18-5

Elsewhere

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