9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one

C12H18F3NO — CID 115522276

IUPAC9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCCC(F)(F)F
InChIInChI=1S/C12H18F3NO/c13-12(14,15)5-2-6-16-9-3-1-4-10(16)8-11(17)7-9/h9-10H,1-8H2
InChIKeyWTJJUZXXYMXSDZ-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.91
Rot. Bonds3

About 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 115522276) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID115522276
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCCC(F)(F)F
InChIInChI=1S/C12H18F3NO/c13-12(14,15)5-2-6-16-9-3-1-4-10(16)8-11(17)7-9/h9-10H,1-8H2
InChIKeyWTJJUZXXYMXSDZ-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 115522276) is 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2CCCC(F)(F)F.
What is the InChIKey of 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is WTJJUZXXYMXSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)5-2-6-16-9-3-1-4-10(16)8-11(17)7-9/h9-10H,1-8H2.
What are the key properties of 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 249.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 115522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).