chempirical

3,4,5-Trifluorophenylacetonitrile

C8H4F3NCAS 220228-03-5171.12 g/mol

Open in Covalent MOL file
FFFN
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
220228-03-5
SMILES
C1=C(C=C(C(=C1F)F)F)CC#N
InChIKey
TVSLNRQODQRVJZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2

Weigh it out

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

Work with 3,4,5-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

3,4-Difluorobenzeneacetonitrile658-99-162 % similar 3,5-Difluorophenylacetonitrile122376-76-557 % similar (4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-355 % similar 2,3-Difluorobenzeneacetonitrile145689-34-548 % similar (3-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-248 % similar 3,4,5-Trifluorobenzonitrile134227-45-548 % similar 3,4,5-Trifluorobenzyl bromide220141-72-048 % similar 3,4,5-Trifluorobenzenemethanol220227-37-248 % 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 2,4,6-Trifluorophenylacetonitrile220227-80-5 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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