2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine

C12H5BrF3NO3 — CID 18629068

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine
SMILESFc1nc(Oc2ccc3c(c2)OCO3)c(F)c(Br)c1F
InChIInChI=1S/C12H5BrF3NO3/c13-8-9(14)11(16)17-12(10(8)15)20-5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2
InChIKeyXRVVRSUTCYXXIU-UHFFFAOYSA-N
MW348.07 g/mol
LogP3.78
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine

2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine (PubChem CID 18629068) has the molecular formula C12H5BrF3NO3 and a molecular weight of 348.07 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine
PubChem CID18629068
Molecular FormulaC12H5BrF3NO3
Molecular Weight348.07 g/mol
Exact Mass346.94
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine
SMILESFc1nc(Oc2ccc3c(c2)OCO3)c(F)c(Br)c1F
InChIInChI=1S/C12H5BrF3NO3/c13-8-9(14)11(16)17-12(10(8)15)20-5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2
InChIKeyXRVVRSUTCYXXIU-UHFFFAOYSA-N
XLogP3.78
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.07
LogP ≤ 53.78
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)-4-bromo-3,5,6-trifluoropyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine (CID 18629068) is 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine is Fc1nc(Oc2ccc3c(c2)OCO3)c(F)c(Br)c1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine?
The InChIKey is XRVVRSUTCYXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3NO3/c13-8-9(14)11(16)17-12(10(8)15)20-5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine?
2-(1,3-benzodioxol-5-yloxy)-4-bromo-3,5,6-trifluoropyridine has a molecular weight of 348.07 g/mol, XLogP of 3.78, 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)-4-bromo-3,5,6-trifluoropyridine is sourced from PubChem (CID 18629068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).