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

C11H16F3NO — CID 63227668

IUPAC9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)4-5-15-8-2-1-3-9(15)7-10(16)6-8/h8-9H,1-7H2
InChIKeyVBXCEKOQNNGXAE-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.52
Rot. Bonds2

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

9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 63227668) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID63227668
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)4-5-15-8-2-1-3-9(15)7-10(16)6-8/h8-9H,1-7H2
InChIKeyVBXCEKOQNNGXAE-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 63227668) is 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2CCC(F)(F)F.
What is the InChIKey of 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is VBXCEKOQNNGXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c12-11(13,14)4-5-15-8-2-1-3-9(15)7-10(16)6-8/h8-9H,1-7H2.
What are the key properties of 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 235.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 63227668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).