1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone

C15H25F2NO2 — CID 126837860

IUPAC1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1C2CCCC1CC(F)(F)C2
InChIInChI=1S/C15H25F2NO2/c1-2-3-4-8-20-11-14(19)18-12-6-5-7-13(18)10-15(16,17)9-12/h12-13H,2-11H2,1H3
InChIKeyCJMXXUWBYRRGJP-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.37
Rot. Bonds6

About 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone

1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone (PubChem CID 126837860) has the molecular formula C15H25F2NO2 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone.

Molecular Properties

Compound Name1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone
PubChem CID126837860
Molecular FormulaC15H25F2NO2
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1C2CCCC1CC(F)(F)C2
InChIInChI=1S/C15H25F2NO2/c1-2-3-4-8-20-11-14(19)18-12-6-5-7-13(18)10-15(16,17)9-12/h12-13H,2-11H2,1H3
InChIKeyCJMXXUWBYRRGJP-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone?
The IUPAC name of 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone (CID 126837860) is 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone.
What is the SMILES notation for 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone?
The canonical SMILES for 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone is CCCCCOCC(=O)N1C2CCCC1CC(F)(F)C2.
What is the InChIKey of 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone?
The InChIKey is CJMXXUWBYRRGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO2/c1-2-3-4-8-20-11-14(19)18-12-6-5-7-13(18)10-15(16,17)9-12/h12-13H,2-11H2,1H3.
What are the key properties of 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone?
1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone has a molecular weight of 289.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-9-azabicyclo[3.3.1]nonan-9-yl)-2-pentoxyethanone is sourced from PubChem (CID 126837860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).