Ethyl 3-amino-4,4,4-trifluorobutyrate

C₆H₁₀F₃NO₂CAS 170804-18-9185.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester Primary amine

Properties

Molecular formula: C₆H₁₀F₃NO₂
Molar mass: 185.15 g/mol
Exact mass: 185.0664 Da
logP: 0.83Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

170804-18-9

SMILES

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

InChIKey

KGUOZZWGWBBRRF-UHFFFAOYSA-N

InChI

InChI=1S/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3

Weigh it out

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

Names and synonyms

1 names

Ethyl 3-amino-4,4,4-trifluorobutanoate

Work with Ethyl 3-amino-4,4,4-trifluorobutyrate

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 3-methyl-4,4,4-trifluorobutyrate95853-67-163 % similar Ethyl 4,4,4-trifluoro-3-hydroxybutanoate372-30-561 % similar Ethyl 4,4,4-trifluorobutyrate371-26-654 % similar Ethyl isovalerate108-64-550 % similar 4,4-Difluoroheptanedioic acid diethyl ester22515-16-850 % similar Ethyl 3,3-diethoxypropionate10601-80-649 % similar Diethyl 3-hydroxyglutarate32328-03-349 % similar Ethyl 3,3,3-trifluoropropionate352-23-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,5,5-Trifluoroleucine2792-72-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook