3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C18H23F3N2O2 — CID 139383512

IUPAC3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCN1CC2CCCC(C1)C2(OCC(F)(F)F)c1cccc(C(N)=O)c1
InChIInChI=1S/C18H23F3N2O2/c1-23-9-14-6-3-7-15(10-23)18(14,25-11-17(19,20)21)13-5-2-4-12(8-13)16(22)24/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3,(H2,22,24)
InChIKeyDXYAYTAGYHAIIH-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.92
Rot. Bonds4

About 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383512) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383512
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCN1CC2CCCC(C1)C2(OCC(F)(F)F)c1cccc(C(N)=O)c1
InChIInChI=1S/C18H23F3N2O2/c1-23-9-14-6-3-7-15(10-23)18(14,25-11-17(19,20)21)13-5-2-4-12(8-13)16(22)24/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3,(H2,22,24)
InChIKeyDXYAYTAGYHAIIH-UHFFFAOYSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383512) is 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is CN1CC2CCCC(C1)C2(OCC(F)(F)F)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is DXYAYTAGYHAIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-23-9-14-6-3-7-15(10-23)18(14,25-11-17(19,20)21)13-5-2-4-12(8-13)16(22)24/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3,(H2,22,24).
What are the key properties of 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 356.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).