9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one

C13H20F3NO — CID 113328112

IUPAC9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCCCC(F)(F)F
InChIInChI=1S/C13H20F3NO/c14-13(15,16)6-1-2-7-17-10-4-3-5-11(17)9-12(18)8-10/h10-11H,1-9H2
InChIKeyRXBMAUNEFDAQSJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.31
Rot. Bonds4

About 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 113328112) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID113328112
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCCCC(F)(F)F
InChIInChI=1S/C13H20F3NO/c14-13(15,16)6-1-2-7-17-10-4-3-5-11(17)9-12(18)8-10/h10-11H,1-9H2
InChIKeyRXBMAUNEFDAQSJ-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.31
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 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 113328112) is 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2CCCCC(F)(F)F.
What is the InChIKey of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is RXBMAUNEFDAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c14-13(15,16)6-1-2-7-17-10-4-3-5-11(17)9-12(18)8-10/h10-11H,1-9H2.
What are the key properties of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 263.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 113328112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).