5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol

C12H6ClF6NO2S — CID 600506

IUPAC5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol
SMILESOc1ccc(SC(F)(F)C(F)(Cl)OC(F)(F)F)c2cccnc12
InChIInChI=1S/C12H6ClF6NO2S/c13-10(14,22-12(17,18)19)11(15,16)23-8-4-3-7(21)9-6(8)2-1-5-20-9/h1-5,21H
InChIKeyCXBVXUDEWTUZTO-UHFFFAOYSA-N
MW377.69 g/mol
LogP5.02
Rot. Bonds4

About 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol

5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol (PubChem CID 600506) has the molecular formula C12H6ClF6NO2S and a molecular weight of 377.69 g/mol. Its IUPAC name is 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol.

Molecular Properties

Compound Name5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol
PubChem CID600506
Molecular FormulaC12H6ClF6NO2S
Molecular Weight377.69 g/mol
Exact Mass376.97
IUPAC Name5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol
SMILESOc1ccc(SC(F)(F)C(F)(Cl)OC(F)(F)F)c2cccnc12
InChIInChI=1S/C12H6ClF6NO2S/c13-10(14,22-12(17,18)19)11(15,16)23-8-4-3-7(21)9-6(8)2-1-5-20-9/h1-5,21H
InChIKeyCXBVXUDEWTUZTO-UHFFFAOYSA-N
XLogP5.02
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol?
The IUPAC name of 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol (CID 600506) is 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol.
What is the SMILES notation for 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol?
The canonical SMILES for 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol is Oc1ccc(SC(F)(F)C(F)(Cl)OC(F)(F)F)c2cccnc12.
What is the InChIKey of 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol?
The InChIKey is CXBVXUDEWTUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6NO2S/c13-10(14,22-12(17,18)19)11(15,16)23-8-4-3-7(21)9-6(8)2-1-5-20-9/h1-5,21H.
What are the key properties of 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol?
5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol has a molecular weight of 377.69 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylquinolin-8-ol is sourced from PubChem (CID 600506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).