1,3-Diethyl 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]propanedioate

C₁₅H₁₆F₃NO₅CAS 49713-41-9347.29 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Ether Secondary amine

Properties

Molecular formula: C₁₅H₁₆F₃NO₅
Molar mass: 347.29 g/mol
Exact mass: 347.0981 Da
logP: 3.01Crippen estimate
Polar surface area: 73.9 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

49713-41-9

SMILES

CCOC(=O)C(=CNc1ccccc1OC(F)(F)F)C(=O)OCC

InChIKey

FRVSBCHUUIMIOZ-UHFFFAOYSA-N

InChI

InChI=1S/C15H16F3NO5/c1-3-22-13(20)10(14(21)23-4-2)9-19-11-7-5-6-8-12(11)24-15(16,17)18/h5-9,19H,3-4H2,1-2H3

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Names and synonyms

2 names

Propanedioic acid, 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]-, 1,3-diethyl ester
Propanedioic acid, [[[2-(trifluoromethoxy)phenyl]amino]methylene]-, diethyl ester

Work with 1,3-Diethyl 2-[[[2-(trifluoromethoxy)phenyl]amino]methylene]propanedioate

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

N-Ethyl-2-(trifluoromethoxy)aniline175278-25-848 % similar Diethyl benzylidenemalonate5292-53-545 % similar N-Methyl-2-(trifluoromethoxy)aniline175278-04-345 % similar Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate7625-01-640 % similar Ethyl benzalmalonate24302-10-140 % similar 2'-(Trifluoromethoxy)acetophenone220227-93-039 % similar Diethyl ethylidenemalonate1462-12-039 % similar Ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate175278-35-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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