4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one

C13H18F3NO2 — CID 171950176

IUPAC4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
SMILESCN1C2COCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C13H18F3NO2/c1-17-9-4-8(5-10(17)7-19-6-9)12(18)3-2-11(14)13(15)16/h8-10H,2-7H2,1H3
InChIKeySKXADLKTKSMXPT-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.52
Rot. Bonds4

About 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one

4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one (PubChem CID 171950176) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
PubChem CID171950176
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
SMILESCN1C2COCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C13H18F3NO2/c1-17-9-4-8(5-10(17)7-19-6-9)12(18)3-2-11(14)13(15)16/h8-10H,2-7H2,1H3
InChIKeySKXADLKTKSMXPT-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The IUPAC name of 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one (CID 171950176) is 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one.
What is the SMILES notation for 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The canonical SMILES for 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one is CN1C2COCC1CC(C(=O)CCC(F)=C(F)F)C2.
What is the InChIKey of 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The InChIKey is SKXADLKTKSMXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-17-9-4-8(5-10(17)7-19-6-9)12(18)3-2-11(14)13(15)16/h8-10H,2-7H2,1H3.
What are the key properties of 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one has a molecular weight of 277.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one is sourced from PubChem (CID 171950176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).