1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione

C₁₃H₉F₄IN₂O₂CAS 1150560-54-5428.13 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₁₃H₉F₄IN₂O₂
Molar mass: 428.13 g/mol
Exact mass: 427.9645 Da
logP: 2.66Crippen estimate
Polar surface area: 54.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H320 Causes eye irritation66.7% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

1150560-54-5

SMILES

CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)I

InChIKey

TZBUKGISILNJCR-UHFFFAOYSA-N

InChI

InChI=1S/C13H9F4IN2O2/c1-6-10(18)11(21)19-12(22)20(6)5-7-8(13(15,16)17)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,19,21,22)

Weigh it out

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

Work with 1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione

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-Bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione830346-48-074 % similar 5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione1150560-59-062 % similar 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione830346-47-948 % similar 2-Fluoro-6-(trifluoromethyl)benzyl alcohol152211-15-940 % similar 2-Fluoro-6-(trifluoromethyl)benzylamine239087-06-040 % similar 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene239087-08-240 % similar 3-((R)-2-Amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1H-pyrimidine-2,4-dione830346-50-438 % similar 2-Fluoro-6-(trifluoromethyl)phenylacetic acid179946-32-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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