2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine

C13H8F3NO3 — CID 18629114

IUPAC2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(Oc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C13H8F3NO3/c1-6-10(14)12(16)17-13(11(6)15)20-7-2-3-8-9(4-7)19-5-18-8/h2-4H,5H2,1H3
InChIKeyZALSSKJVGXJIMZ-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.33
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine

2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine (PubChem CID 18629114) has the molecular formula C13H8F3NO3 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine
PubChem CID18629114
Molecular FormulaC13H8F3NO3
Molecular Weight283.21 g/mol
Exact Mass283.05
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(Oc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C13H8F3NO3/c1-6-10(14)12(16)17-13(11(6)15)20-7-2-3-8-9(4-7)19-5-18-8/h2-4H,5H2,1H3
InChIKeyZALSSKJVGXJIMZ-UHFFFAOYSA-N
XLogP3.33
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine (CID 18629114) is 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine is Cc1c(F)c(F)nc(Oc2ccc3c(c2)OCO3)c1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine?
The InChIKey is ZALSSKJVGXJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c1-6-10(14)12(16)17-13(11(6)15)20-7-2-3-8-9(4-7)19-5-18-8/h2-4H,5H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine?
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine has a molecular weight of 283.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trifluoro-4-methylpyridine is sourced from PubChem (CID 18629114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).