chempirical

Mk -1439 intermediate

C13H6ClF3N2O2CAS 1155846-86-8314.65 g/mol

Open in Covalent MOL file
NHOFFFONCl
Alkyl halideAryl halideEtherNitrile

Properties

Molecular formula
C13H6ClF3N2O2
Molar mass
314.65 g/mol
Exact mass
314.0070 Da
logP
3.71Crippen estimate
Polar surface area
65.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 4 ECHA notifiers. Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1155846-86-8
SMILES
C1=CNC(=O)C(=C1C(F)(F)F)OC2=CC(=CC(=C2)C#N)Cl
InChIKey
HWTORHRJFMRBLG-UHFFFAOYSA-N
InChI
InChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)

Weigh it out

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Names and synonyms

1 names
  • 3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile

Work with Mk -1439 intermediate

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

Doravirine1338225-97-047 % similar 3-Chloro-5-fluorobenzonitrile327056-73-538 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-138 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-238 % similar 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-238 % similar 3,5-Dichlorobenzonitrile6575-00-437 % similar 2-Hydroxy-3-trifluoromethylpyridine22245-83-635 % similar 2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile3335-44-235 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook