chempirical

Methyl 4-(trifluoromethyl)nicotinate

C8H6F3NO2CAS 175204-82-7205.14 g/mol

Open in Covalent MOL file
OONFFF
Alkyl halideEster

Properties

Molecular formula
C8H6F3NO2
Molar mass
205.14 g/mol
Exact mass
205.0351 Da
logP
1.89Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
175204-82-7
SMILES
COC(=O)C1=C(C=CN=C1)C(F)(F)F
InChIKey
RFUABQNZKSSKRX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3

Weigh it out

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

Work with Methyl 4-(trifluoromethyl)nicotinate

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

4-Trifluoromethylnicotinamide158062-71-650 % similar Methyl isonicotinate2459-09-847 % similar N-Hydroxy-4-(trifluoromethyl)-3-pyridinecarboximidamide175204-85-047 % similar Methyl 2-amino-4-(trifluoromethyl)benzoate61500-87-647 % similar Methyl nicotinate93-60-746 % similar Methyl 2-amino-5-(trifluoromethyl)benzoate117324-58-046 % similar Methyl 2-pyrazinecarboxylate6164-79-044 % similar 3-Fluoro-4-(trifluoromethyl)pyridine113770-87-944 % similar

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

Same formula

3-Amino-4-(trifluoromethyl)benzoic acid125483-00-3 2-(Trifluoromethoxy)benzamide127979-74-2 4-(Trifluoromethoxy)benzaldoxime150162-39-3 2-Methyl-4-nitrobenzotrifluoride1960-52-7 3-Amino-5-(trifluoromethyl)benzoic acid328-68-7 4-Amino-3-(trifluoromethyl)benzoic acid400-76-0 2-Amino-4-(trifluoromethyl)benzoic acid402-13-1 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-1

Elsewhere

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