4-Methoxy-3-trifluoromethylbenzonitrile

C₉H₆F₃NOCAS 261951-87-5201.15 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₆F₃NO
Molar mass: 201.15 g/mol
Exact mass: 201.0401 Da
logP: 2.59Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

261951-87-5

SMILES

COc1ccc(C#N)cc1C(F)(F)F

InChIKey

FLHQJZPLFRIGOT-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3

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

Names and synonyms

2 names

Benzonitrile, 4-methoxy-3-(trifluoromethyl)-
4-Methoxy-3-(trifluoromethyl)benzonitrile

Work with 4-Methoxy-3-trifluoromethylbenzonitrile

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-Fluoro-4-methoxybenzonitrile331-62-459 % similar 3-Chloro-4-methoxybenzonitrile102151-33-755 % similar 3-Bromo-4-methoxybenzonitrile117572-79-955 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-855 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-255 % similar 4-Fluoro-3-methoxybenzonitrile243128-37-255 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-655 % similar 3-Methoxy-4-methylbenzonitrile3556-60-353 % 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 1,3-Dihydro-7-(trifluoromethyl)-2H-indol-2-one56341-40-3

Elsewhere

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