chempirical

Isopropyl trifluoroacetate

C5H7F3O2CAS 400-38-4156.10 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideEster

Properties

Molecular formula
C5H7F3O2
Molar mass
156.10 g/mol
Exact mass
156.0398 Da
Density
1.077 g/mL (at 25 °C)
Boiling point
73.5 °C
logP
1.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
400-38-4
SMILES
CC(C)OC(=O)C(F)(F)F
InChIKey
ASAXRKSDVDALDT-UHFFFAOYSA-N
InChI
InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Acetic acid, 2,2,2-trifluoro-, 1-methylethyl ester
  • Acetic acid, trifluoro-, isopropyl ester
  • Acetic acid, trifluoro-, 1-methylethyl ester
  • Trifluoroacetic acid isopropyl ester

Work with Isopropyl trifluoroacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Methylethyl 2-bromo-2-methylpropanoate51368-55-952 % similar Trifluoroacetic anhydride407-25-050 % similar Methyl trifluoroacetate431-47-050 % similar Isopropyl acetate108-21-446 % similar Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate115118-68-845 % similar Ethyl trifluoroacetate383-63-145 % similar Trimethyl(trifluoroacetato)silane400-53-345 % similar Diisopropyl azodicarboxylate2446-83-544 % similar

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

Same formula

3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook