chempirical

Methyl 3,3,3-trifluoroalaninate

C4H6F3NO2CAS 27240-44-4157.09 g/mol

Open in Covalent MOL file
OOFFFNH2
Alkyl halideEsterPrimary amine

Properties

Molecular formula
C4H6F3NO2
Molar mass
157.09 g/mol
Exact mass
157.0351 Da
logP
0.05Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
27240-44-4
SMILES
COC(=O)C(C(F)(F)F)N
InChIKey
MPSBBPUJPYCDGC-UHFFFAOYSA-N
InChI
InChI=1S/C4H6F3NO2/c1-10-3(9)2(8)4(5,6)7/h2H,8H2,1H3

Weigh it out

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

Work with Methyl 3,3,3-trifluoroalaninate

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

Methyl 2,3,3,3-tetrafluoropropanoate382-93-457 % similar L-tert-Leucine methyl ester hydrochloride63038-27-756 % similar 3,3,3-Trifluoroalanine ethyl ester hydrochloride193140-71-554 % similar 3,3,3-Trifluoroalanine17463-43-350 % similar Methyl 3,3-difluorocyclobutanecarboxylate1234616-13-745 % similar Dimethyl fluoromalonate344-14-945 % similar Methyl difluoroacetate433-53-445 % similar (±)-Alanine methyl ester hydrochloride13515-97-442 % similar

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

Same formula

2,2,2-Trifluoro-N-methoxy-N-methylacetamide104863-67-4 2-Amino-4,4,4-trifluorobutanoic acid15959-93-0 3-Amino-4,4,4-trifluorobutyric acid584-20-3

Elsewhere

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