chempirical

3-(Trifluoromethyl)benzoylacetonitrile

C10H6F3NOCAS 27328-86-5213.16 g/mol

Open in Covalent MOL file
FFFON
Alkyl halideKetoneNitrile

Properties

Molecular formula
C10H6F3NO
Molar mass
213.16 g/mol
Exact mass
213.0401 Da
logP
2.80Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
27328-86-5
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC#N
InChIKey
GEPORLBYZLQDOB-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2

Weigh it out

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

Work with 3-(Trifluoromethyl)benzoylacetonitrile

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-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-864 % similar 3'-(Trifluoromethyl)propiophenone1533-03-563 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-363 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-960 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-859 % similar Benzoylacetonitrile614-16-458 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-756 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-455 % similar

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

Same formula

3-(Trifluoroacetyl)indole14618-45-2 8-(Trifluoromethyl)-4-quinolinol23779-96-6 4-(Trifluoromethyl)-2(1H)-quinolinone25199-84-2 4-Hydroxy-7-(trifluoromethyl)quinoline322-97-4 6-(Trifluoromethyl)-4-quinolinol49713-51-1

Elsewhere

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