chempirical

4-(Trifluoromethoxy)phenylacetonitrile

C9H6F3NOCAS 49561-96-8201.15 g/mol

Open in Covalent MOL file
NOFFF
Alkyl halideEtherNitrile

Properties

Molecular formula
C9H6F3NO
Molar mass
201.15 g/mol
Exact mass
201.0401 Da
logP
2.65Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
49561-96-8
SMILES
C1=CC(=CC=C1CC#N)OC(F)(F)F
InChIKey
LYFCAROXYJTUQF-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

Weigh it out

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Work with 4-(Trifluoromethoxy)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

1,4-Benzenediacetonitrile622-75-356 % similar (4-Methoxyphenyl)acetonitrile104-47-255 % similar 4-(Trifluoromethoxy)benzenemethanol1736-74-955 % similar [4-(Trifluoromethoxy)phenyl]methanethiol175278-03-255 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-255 % similar 4-(Trifluoromethoxy)benzonitrile332-25-255 % similar 4-Trifluoromethoxybenzyl bromide50824-05-055 % similar 4-(Trifluoromethoxy)benzyl chloride65796-00-155 % similar

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

Same formula

2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-8 2-Triflnoromethoxybenzyl cyanide137218-25-8 6-Trifluoromethyloxindole1735-89-3 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-5 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-5 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-5 1,3-Dihydro-7-(trifluoromethyl)-2H-indol-2-one56341-40-3 5-(Trifluoromethyl)oxindole71293-62-4

Elsewhere

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