Ethyl 3-amino-4,4,4-trifluoro-2-butenoate

C₆H₈F₃NO₂CAS 372-29-2183.13 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Primary amine

Properties

Molecular formula: C₆H₈F₃NO₂
Molar mass: 183.13 g/mol
Exact mass: 183.0507 Da
logP: 0.95Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed88.1% of notifiers
H312 Harmful in contact with skin69.5% of notifiers
H315 Causes skin irritation22% of notifiers
H318 Causes serious eye damage18.6% of notifiers
H319 Causes serious eye irritation72.9% of notifiers
H331 Toxic if inhaled18.6% of notifiers
H332 Harmful if inhaled67.8% of notifiers
H335 May cause respiratory irritation71.2% of notifiers
H412 Harmful to aquatic life with long lasting effects18.6% of notifiers

Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

372-29-2

SMILES

CCOC(=O)C=C(N)C(F)(F)F

InChIKey

NXVKRKUGIINGHD-UHFFFAOYSA-N

InChI

InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3

Weigh it out

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

Names and synonyms

5 names

2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester
Crotonic acid, 3-amino-4,4,4-trifluoro-, ethyl ester
Ethyl 3-amino-4,4,4-trifluorocrotonate
3-Amino-4,4,4-trifluorocrotonic acid ethyl ester
3-Amino-4,4,4-trifluoro-2-butenoic acid ethyl ester

Work with Ethyl 3-amino-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)crotonate1513-60-667 % similar Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate24490-03-763 % similar Ethyl 3-(methylamino)-4,4,4-trifluoro-2-butenoate121303-76-259 % similar Ethyl 3-aminocrotonate626-34-654 % similar Ethyl β-aminocrotonate7318-00-554 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-453 % similar Ethyl 3,3-diethoxy-2-propenoate32002-24-752 % similar Ethyl 3,3-dimethylacrylate638-10-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook