3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol

C13H24FNO — CID 171952933

IUPAC3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(CCCCF)C2
InChIInChI=1S/C13H24FNO/c1-15-11-5-4-6-12(15)10-13(16,9-11)7-2-3-8-14/h11-12,16H,2-10H2,1H3
InChIKeyLWKWMXSFGUTGFO-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.50
Rot. Bonds4

About 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol

3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952933) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171952933
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(CCCCF)C2
InChIInChI=1S/C13H24FNO/c1-15-11-5-4-6-12(15)10-13(16,9-11)7-2-3-8-14/h11-12,16H,2-10H2,1H3
InChIKeyLWKWMXSFGUTGFO-UHFFFAOYSA-N
XLogP2.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol (CID 171952933) is 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol is CN1C2CCCC1CC(O)(CCCCF)C2.
What is the InChIKey of 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is LWKWMXSFGUTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO/c1-15-11-5-4-6-12(15)10-13(16,9-11)7-2-3-8-14/h11-12,16H,2-10H2,1H3.
What are the key properties of 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol?
3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 229.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).