chempirical

1-[3-(Trifluoromethyl)phenyl]but-1-en-3-one

C11H9F3OCAS 80992-92-3214.19 g/mol

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OFFF
AlkeneAlkyl halideKetone

Properties

Molecular formula
C11H9F3O
Molar mass
214.19 g/mol
Exact mass
214.0605 Da
logP
3.31Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

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
80992-92-3
SMILES
CC(=O)/C=C/C1=CC(=CC=C1)C(F)(F)F
InChIKey
WIFIQCQDQCBMCM-AATRIKPKSA-N
InChI
InChI=1S/C11H9F3O/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-7H,1H3/b6-5+

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Names and synonyms

1 names
  • 3-Buten-2-one, 4-(3-trifluoromethylphenyl)-

Work with 1-[3-(Trifluoromethyl)phenyl]but-1-en-3-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

3-(Trifluoromethyl)cinnamic acid779-89-565 % similar 4-Phenyl-3-buten-2-one122-57-656 % similar trans-4-Phenyl-3-buten-2-one1896-62-456 % similar 3-(Trifluoromethyl)benzaldehyde454-89-753 % similar 3′-(Trifluoromethyl)acetophenone349-76-849 % similar 4-(4-Chlorophenyl)-3-buten-2-one3160-40-548 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-845 % similar 1-(3-(Trifluoromethyl)phenyl)-1H-pyrrole-2,5-dione53629-19-945 % similar

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

Elsewhere

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