Bay 41-4109 racemate

C₁₈H₁₃ClF₃N₃O₂CAS 298708-79-9395.77 g/mol

Open in Covalent MOL file

Alkene Amidine Aryl halide Ester

Properties

Molecular formula: C₁₈H₁₃ClF₃N₃O₂
Molar mass: 395.77 g/mol
Exact mass: 395.0648 Da
logP: 3.69Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

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

298708-79-9

SMILES

CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

InChIKey

FVNJBPMQWSIGJK-UHFFFAOYSA-N

InChI

InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)

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Names and synonyms

1 names

Bay41-4109 racemic

Work with Bay 41-4109 racemate

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

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

Elsewhere

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