chempirical

Xav-939

C14H11F3N2OSCAS 284028-89-3312.31 g/mol

Open in Covalent MOL file
SNHNOFFF
Alkyl halideSulfide

Properties

Molecular formula
C14H11F3N2OS
Molar mass
312.31 g/mol
Exact mass
312.0544 Da
logP
3.25Crippen estimate
Polar surface area
45.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

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
284028-89-3
SMILES
C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F
InChIKey
KLGQSVMIPOVQAX-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

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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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