3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C15H10ClF4NO2S — CID 122131919

IUPAC3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFc1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2
InChIInChI=1S/C15H10ClF4NO2S/c16-12-3-10(15(18,19)20)4-21-14(12)24-6-9-2-11(17)1-8-5-22-7-23-13(8)9/h1-4H,5-7H2
InChIKeyHZVWIUQBIHIQPL-UHFFFAOYSA-N
MW379.76 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 122131919) has the molecular formula C15H10ClF4NO2S and a molecular weight of 379.76 g/mol. Its IUPAC name is 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID122131919
Molecular FormulaC15H10ClF4NO2S
Molecular Weight379.76 g/mol
Exact Mass379.01
IUPAC Name3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFc1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2
InChIInChI=1S/C15H10ClF4NO2S/c16-12-3-10(15(18,19)20)4-21-14(12)24-6-9-2-11(17)1-8-5-22-7-23-13(8)9/h1-4H,5-7H2
InChIKeyHZVWIUQBIHIQPL-UHFFFAOYSA-N
XLogP5.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.76
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 122131919) is 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is Fc1cc2c(c(CSc3ncc(C(F)(F)F)cc3Cl)c1)OCOC2.
What is the InChIKey of 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is HZVWIUQBIHIQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4NO2S/c16-12-3-10(15(18,19)20)4-21-14(12)24-6-9-2-11(17)1-8-5-22-7-23-13(8)9/h1-4H,5-7H2.
What are the key properties of 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 379.76 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 122131919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).