1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one

C11H14F3NO2 — CID 91752873

IUPAC1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC12CCCC(CC(=O)C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-10-4-2-3-7(5-8(16)6-10)15(10)9(17)11(12,13)14/h7H,2-6H2,1H3
InChIKeyRQXCMTBBUISLML-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.05
Rot. Bonds

About 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one

1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 91752873) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID91752873
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC12CCCC(CC(=O)C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-10-4-2-3-7(5-8(16)6-10)15(10)9(17)11(12,13)14/h7H,2-6H2,1H3
InChIKeyRQXCMTBBUISLML-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 91752873) is 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one is CC12CCCC(CC(=O)C1)N2C(=O)C(F)(F)F.
What is the InChIKey of 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is RQXCMTBBUISLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-10-4-2-3-7(5-8(16)6-10)15(10)9(17)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one?
1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 249.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(2,2,2-trifluoroacetyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 91752873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).