chempirical

Ccg-1423

C18H13ClF6N2O3CAS 285986-88-1454.75 g/mol

Open in Covalent MOL file
OHNClONHOFFFFFF
Alkyl halideAmideAryl halide

Properties

Molecular formula
C18H13ClF6N2O3
Molar mass
454.75 g/mol
Exact mass
454.0519 Da
logP
5.07Crippen estimate
Polar surface area
67.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5

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
285986-88-1
SMILES
CC(C(=O)NC1=CC=C(C=C1)Cl)ONC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChIKey
DSMXVSGJIDFLKP-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)

Weigh it out

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Work with Ccg-1423

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

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

Elsewhere

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