Arry-424704, arry-704

C₁₆H₁₇FIN₃O₄CAS 869357-68-6461.23 g/mol

Open in Covalent MOL file

Alcohol Amide Aryl halide Secondary amine

Properties

Molecular formula: C₁₆H₁₇FIN₃O₄
Molar mass: 461.23 g/mol
Exact mass: 461.0248 Da
logP: 1.83Crippen estimate
Polar surface area: 92.6 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6

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

869357-68-6

SMILES

CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO

InChIKey

RWEVIPRMPFNTLO-UHFFFAOYSA-N

InChI

InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)

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Work with Arry-424704, arry-704

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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