chempirical

Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate

C13H8ClF3N2O2CAS 175137-29-8316.66 g/mol

Open in Covalent MOL file
OONClNFFF
Alkyl halideAryl halideEster

Properties

Molecular formula
C13H8ClF3N2O2
Molar mass
316.66 g/mol
Exact mass
316.0226 Da
logP
3.51Crippen estimate
Polar surface area
52.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
175137-29-8
SMILES
O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey
RJHJVPJLOZDZSJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2

Weigh it out

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

Names and synonyms

2 names
  • 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester
  • Benzyl 2-chloro-4-trifluoromethylpyrimidine-5-carboxylate

Work with Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate

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

(4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-30-181 % similar (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-33-461 % similar 2-Chloro-4-(trifluoromethyl)-5-pyrimidinecarbonyl chloride154934-99-352 % similar Benzyl phthalate523-31-950 % similar Benzyl salicylate118-58-144 % similar Benzyl anthranilate82185-41-944 % similar Monobenzyl phthalate2528-16-743 % similar Benzyl nicotinate94-44-042 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook