Ethyl 3-(methylamino)-4,4,4-trifluoro-2-butenoate

C₇H₁₀F₃NO₂CAS 121303-76-2197.16 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Secondary amine

Properties

Molecular formula: C₇H₁₀F₃NO₂
Molar mass: 197.16 g/mol
Exact mass: 197.0664 Da
Boiling point: 95–98 °C (at 19 Torr)
logP: 1.22Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

121303-76-2

SMILES

CCOC(=O)C=C(NC)C(F)(F)F

InChIKey

NDCZMOSQVJGZCK-UHFFFAOYSA-N

InChI

InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3

Weigh it out

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

Names and synonyms

6 names

2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester
Ethyl 4,4,4-trifluoro-3-(methylamino)crotonate
Ethyl 3-methylamino-4,4,4-trifluorocrotonate
3-(Methylamino)-4,4,4-trifluorobut-2-enoic acid ethyl ester
Ethyl 4,4,4-trifluoro-3-(methylamino)but-2-enoate
3-Methylamino-4,4,4-trifluorocrotonic acid ethyl ester

Work with Ethyl 3-(methylamino)-4,4,4-trifluoro-2-butenoate

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 4,4,4-trifluoro-3-(trifluoromethyl)crotonate1513-60-665 % similar Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate24490-03-761 % similar Ethyl 3-amino-4,4,4-trifluoro-2-butenoate372-29-259 % similar Ethyl 3,3-diethoxy-2-propenoate32002-24-750 % similar Ethyl 3,3-dimethylacrylate638-10-849 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-447 % similar Ethyl 2-(oxetan-3-ylidene)acetate922500-91-246 % similar Ethyl trifluoroacetate383-63-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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