1,1,1-Trifluorobutan-2-one

C4H5F3OCAS 381-88-4126.08 g/mol

Open in Covalent MOL file
OFFF
Alkyl halideKetone

Properties

Molecular formula
C4H5F3O
Molar mass
126.08 g/mol
Exact mass
126.0292 Da
logP
1.53Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
381-88-4
SMILES
CCC(=O)C(F)(F)F
InChIKey
QBVHMPFSDVNFAY-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • 1,1,1-Trifluoro-2-butanone

Work with 1,1,1-Trifluorobutan-2-one

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

Hexafluoroacetylacetone1522-22-157 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-452 % similar 1,1,1-Trifluoroacetylacetone367-57-750 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-650 % similar 1-Chloro-3,3,3-trifluoroacetone431-37-850 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-647 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-945 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4,4-Trifluorobutan-2-one2366-70-3 Fluroxene406-90-6 4,4,4-Trifluoro-2-buten-1-ol674-53-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook