3-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile

C9H6F3NO2CAS 175276-72-9217.15 g/mol

Open in Covalent MOL file
OFFFON
Alkyl halideKetoneNitrile

Properties

Molecular formula
C9H6F3NO2
Molar mass
217.15 g/mol
Exact mass
217.0351 Da
logP
2.70Crippen estimate
Polar surface area
54.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
175276-72-9
SMILES
CC1=CC(=C(O1)C(F)(F)F)C(=O)CC#N
InChIKey
FJIIDKSIRKJEOJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3

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Names and synonyms

1 names
  • 5-Methyl-2-(trifluoromethyl)furo-3-ylacetonitrile

Work with 3-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile

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

2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-764 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-545 % similar 3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-141 % similar 2-Chloro-β-oxobenzenepropanenitrile40018-25-541 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-839 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-839 % similar 6,7-Dihydro-2-methyl-4(5H) benzofuranone50615-16-238 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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