Methyl 6-(trifluoromethyl)nicotinate

C8H6F3NO2CAS 221313-10-6205.14 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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
221313-10-6
SMILES
COC(=O)C1=CN=C(C=C1)C(F)(F)F
InChIKey
NEATXKNYTRXHQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11/h2-4H,1H3

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Names and synonyms

1 names
  • Methyl6-(trifluoromethyl)nicotinate

Work with Methyl 6-(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

Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate597532-36-068 % similar 1-[6-(Trifluoromethyl)pyridin-3-yl]ethanone358780-14-062 % similar 6-Fluoronicotinic acid methyl ester1427-06-161 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-059 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-759 % similar Methyl 6-methylnicotinate5470-70-258 % similar 6-Trifluoromethylnicotinic acid231291-22-856 % similar Methyl 6-bromopyridine-3-carboxylate26218-78-056 % 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 Methyl 4-(trifluoromethyl)nicotinate175204-82-7 2-Methyl-4-nitrobenzotrifluoride1960-52-7 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-3-(trifluoromethyl)benzoic acid313-12-2 2-Amino-6-(trifluoromethyl)benzoic acid314-46-5

Elsewhere

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