5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

C13H20F3NO2 — CID 171950151

IUPAC5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCN1C2COCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C13H20F3NO2/c1-17-10-5-9(6-11(17)8-19-7-10)12(18)3-2-4-13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyUGLODWRHALBRMJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.40
Rot. Bonds4

About 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (PubChem CID 171950151) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
PubChem CID171950151
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCN1C2COCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C13H20F3NO2/c1-17-10-5-9(6-11(17)8-19-7-10)12(18)3-2-4-13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyUGLODWRHALBRMJ-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (CID 171950151) is 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is CN1C2COCC1CC(C(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The InChIKey is UGLODWRHALBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-17-10-5-9(6-11(17)8-19-7-10)12(18)3-2-4-13(14,15)16/h9-11H,2-8H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is sourced from PubChem (CID 171950151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).