6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde

C13H9F2NO2 — CID 80631634

IUPAC6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO2/c1-8-2-9(7-17)6-16-13(8)18-12-4-10(14)3-11(15)5-12/h2-7H,1H3
InChIKeyXLGXUIGIPLPQPK-UHFFFAOYSA-N
MW249.22 g/mol
LogP3.27
Rot. Bonds3

About 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde

6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde (PubChem CID 80631634) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde
PubChem CID80631634
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H9F2NO2/c1-8-2-9(7-17)6-16-13(8)18-12-4-10(14)3-11(15)5-12/h2-7H,1H3
InChIKeyXLGXUIGIPLPQPK-UHFFFAOYSA-N
XLogP3.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde (CID 80631634) is 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde is Cc1cc(C=O)cnc1Oc1cc(F)cc(F)c1.
What is the InChIKey of 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde?
The InChIKey is XLGXUIGIPLPQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c1-8-2-9(7-17)6-16-13(8)18-12-4-10(14)3-11(15)5-12/h2-7H,1H3.
What are the key properties of 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde?
6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde has a molecular weight of 249.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenoxy)-5-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 80631634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).