2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine

C16H16FNO3 — CID 18629113

IUPAC2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine
SMILESCCc1cc(CC)c(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C16H16FNO3/c1-3-10-7-11(4-2)16(18-15(10)17)21-12-5-6-13-14(8-12)20-9-19-13/h5-8H,3-4,9H2,1-2H3
InChIKeyQGRVZXFCAHRNOW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.87
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine

2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine (PubChem CID 18629113) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine
PubChem CID18629113
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine
SMILESCCc1cc(CC)c(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C16H16FNO3/c1-3-10-7-11(4-2)16(18-15(10)17)21-12-5-6-13-14(8-12)20-9-19-13/h5-8H,3-4,9H2,1-2H3
InChIKeyQGRVZXFCAHRNOW-UHFFFAOYSA-N
XLogP3.87
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.87
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-diethyl-6-fluoropyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine (CID 18629113) is 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine is CCc1cc(CC)c(Oc2ccc3c(c2)OCO3)nc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine?
The InChIKey is QGRVZXFCAHRNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-3-10-7-11(4-2)16(18-15(10)17)21-12-5-6-13-14(8-12)20-9-19-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine?
2-(1,3-benzodioxol-5-yloxy)-3,5-diethyl-6-fluoropyridine has a molecular weight of 289.31 g/mol, XLogP of 3.87, 4 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-diethyl-6-fluoropyridine is sourced from PubChem (CID 18629113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).