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

C14H10F3NO3 — CID 18629053

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(OCc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C14H10F3NO3/c1-7-11(15)13(17)18-14(12(7)16)19-5-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3
InChIKeyISJAODWXMLNBMP-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.12
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine (PubChem CID 18629053) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine
PubChem CID18629053
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine
SMILESCc1c(F)c(F)nc(OCc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C14H10F3NO3/c1-7-11(15)13(17)18-14(12(7)16)19-5-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3
InChIKeyISJAODWXMLNBMP-UHFFFAOYSA-N
XLogP3.12
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.12
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-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine (CID 18629053) is 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine is Cc1c(F)c(F)nc(OCc2ccc3c(c2)OCO3)c1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine?
The InChIKey is ISJAODWXMLNBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-7-11(15)13(17)18-14(12(7)16)19-5-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine?
2-(1,3-benzodioxol-5-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine has a molecular weight of 297.23 g/mol, XLogP of 3.12, 3 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-ylmethoxy)-3,5,6-trifluoro-4-methylpyridine is sourced from PubChem (CID 18629053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).