5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene

C14H15F5O3 — CID 59310354

IUPAC5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene
SMILESFC(F)(F)C1(OC2CCCO2)OC2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C14H15F5O3/c15-12(16)10-7-3-4-8(6-7)11(10)22-13(12,14(17,18)19)21-9-2-1-5-20-9/h3-4,7-11H,1-2,5-6H2
InChIKeyYFIHLQGMWARURY-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.25
Rot. Bonds2

About 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene

5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 59310354) has the molecular formula C14H15F5O3 and a molecular weight of 326.26 g/mol. Its IUPAC name is 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID59310354
Molecular FormulaC14H15F5O3
Molecular Weight326.26 g/mol
Exact Mass326.09
IUPAC Name5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene
SMILESFC(F)(F)C1(OC2CCCO2)OC2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C14H15F5O3/c15-12(16)10-7-3-4-8(6-7)11(10)22-13(12,14(17,18)19)21-9-2-1-5-20-9/h3-4,7-11H,1-2,5-6H2
InChIKeyYFIHLQGMWARURY-UHFFFAOYSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene (CID 59310354) is 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene is FC(F)(F)C1(OC2CCCO2)OC2C3C=CC(C3)C2C1(F)F.
What is the InChIKey of 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is YFIHLQGMWARURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O3/c15-12(16)10-7-3-4-8(6-7)11(10)22-13(12,14(17,18)19)21-9-2-1-5-20-9/h3-4,7-11H,1-2,5-6H2.
What are the key properties of 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene?
5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 326.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 59310354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).