2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C13H17F3O3 — CID 58040820

IUPAC2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(C)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C13H17F3O3/c1-3-6(2)18-9-7-4-8-10(9)19-11(17)12(8,5-7)13(14,15)16/h6-10H,3-5H2,1-2H3
InChIKeyVQWRXDSDLMDATL-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.68
Rot. Bonds3

About 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 58040820) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID58040820
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCC(C)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C13H17F3O3/c1-3-6(2)18-9-7-4-8-10(9)19-11(17)12(8,5-7)13(14,15)16/h6-10H,3-5H2,1-2H3
InChIKeyVQWRXDSDLMDATL-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 58040820) is 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCC(C)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.
What is the InChIKey of 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is VQWRXDSDLMDATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-3-6(2)18-9-7-4-8-10(9)19-11(17)12(8,5-7)13(14,15)16/h6-10H,3-5H2,1-2H3.
What are the key properties of 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 278.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 58040820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).