chempirical

5-(Trifluoromethyl)uracil

C5H3F3N2O2CAS 54-20-6180.09 g/mol

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HONFFFOHN
Alkyl halidePhenol

Properties

Molecular formula
C5H3F3N2O2
Molar mass
180.09 g/mol
Exact mass
180.0147 Da
Melting point
316 °C
logP
0.91Crippen estimate
Polar surface area
66.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
54-20-6
SMILES
Oc1ncc(C(F)(F)F)c(O)n1
InChIKey
LMNPKIOZMGYQIU-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

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Names and synonyms

7 names
  • 2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)-
  • Uracil, 5-(trifluoromethyl)-
  • 5-(Trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
  • Trifluorothymine
  • NSC 73757
  • 5-Trifluoromethyl-1H-pyrimidine-2,4-dione
  • 5-(Trifluoromethyl)pyrimidine-2,4-diol

Work with 5-(Trifluoromethyl)uracil

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

5-Fluorouracil51-21-852 % similar 5-Hydroxy-2,4(1H,3H)-pyrimidinedione20636-41-350 % similar 5-Chlorouracil1820-81-147 % similar 5-Bromouracil51-20-747 % similar Thymine65-71-447 % similar 5-Iodouracil696-07-147 % similar 5-Aminouracil932-52-547 % similar 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid23945-44-044 % similar

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

Same formula

3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid129768-28-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook