Methyl 4,4,4-trifluorocrotonate

C₅H₅F₃O₂CAS 85694-31-1154.09 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₅H₅F₃O₂
Molar mass: 154.09 g/mol
Exact mass: 154.0242 Da
logP: 1.28Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

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

85694-31-1

SMILES

COC(=O)/C=C/C(F)(F)F

InChIKey

DMMZYYLXAGRBDO-NSCUHMNNSA-N

InChI

InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+

Weigh it out

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

Work with Methyl 4,4,4-trifluorocrotonate

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

Dimethyl maleate624-48-658 % similar Dimethyl fumarate624-49-758 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-458 % similar Methyl E-crotonate623-43-852 % similar Methyl 3-methoxyacrylate34846-90-748 % similar Methyl trans-β-methoxyacrylate5788-17-048 % similar Methyl 2,4-hexadienoate1515-80-647 % similar Monomethyl fumarate2756-87-845 % similar

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

Same formula

α-Trifluoromethylvinyl acetate2247-91-8 1-(Trifluoromethyl)cyclopropanecarboxylic acid277756-46-4 1,1,1-Trifluoroacetylacetone367-57-7 Allyl trifluoroacetate383-67-5 2,2,2-Trifluoroethyl acrylate407-47-6 4,4,4-Trifluoro-3-methyl-2-butenoic acid69056-67-3

Elsewhere

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