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

C9H9F3O2 — CID 59566565

IUPAC6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2CC3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C9H9F3O2/c10-9(11,12)8-3-4-1-5(8)6(2-4)14-7(8)13/h4-6H,1-3H2
InChIKeyCHIMRAJBYKQZSE-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.89
Rot. Bonds

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

6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 59566565) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID59566565
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2CC3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C9H9F3O2/c10-9(11,12)8-3-4-1-5(8)6(2-4)14-7(8)13/h4-6H,1-3H2
InChIKeyCHIMRAJBYKQZSE-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 59566565) is 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2CC3CC2C1(C(F)(F)F)C3.
What is the InChIKey of 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is CHIMRAJBYKQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c10-9(11,12)8-3-4-1-5(8)6(2-4)14-7(8)13/h4-6H,1-3H2.
What are the key properties of 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 206.16 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 59566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).