4'-N-Butyl-2,2,2-trifluoroacetophenone

C₁₂H₁₃F₃OCAS 40739-44-4230.23 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₂H₁₃F₃O
Molar mass: 230.23 g/mol
Exact mass: 230.0918 Da
logP: 3.77Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

40739-44-4

SMILES

CCCCC1=CC=C(C=C1)C(=O)C(F)(F)F

InChIKey

XIVOMWSWGCFRNB-UHFFFAOYSA-N

InChI

InChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3

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Names and synonyms

1 names

1-(4-Butylphenyl)-2,2,2-trifluoroethanone

Work with 4'-N-Butyl-2,2,2-trifluoroacetophenone

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

P-Decyl-A,A,A-trifluoroacetophenone100444-41-588 % similar 1-(4-Butylphenyl)ethanone37920-25-560 % similar 4-N-Butylbenzamide107377-07-156 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-755 % similar 4-(Trifluoroacetyl)toluene394-59-254 % similar 4-Butylbenzoic acid20651-71-254 % similar 4-Butylbenzoyl chloride28788-62-754 % similar 1-(4-Pentylphenyl)ethanone37593-02-554 % similar

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

Elsewhere

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