[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate

C11H10F6O3 — CID 87662289

IUPAC[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O3/c1-5(18)20-9(10(12,13)14,11(15,16)17)7-4-6-2-3-8(7)19-6/h2-3,6-8H,4H2,1H3
InChIKeyPERQCUPRCHAWST-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.76
Rot. Bonds2

About [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate

[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate (PubChem CID 87662289) has the molecular formula C11H10F6O3 and a molecular weight of 304.19 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate
PubChem CID87662289
Molecular FormulaC11H10F6O3
Molecular Weight304.19 g/mol
Exact Mass304.05
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O3/c1-5(18)20-9(10(12,13)14,11(15,16)17)7-4-6-2-3-8(7)19-6/h2-3,6-8H,4H2,1H3
InChIKeyPERQCUPRCHAWST-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.76
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 [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate (CID 87662289) is [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate is CC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate?
The InChIKey is PERQCUPRCHAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O3/c1-5(18)20-9(10(12,13)14,11(15,16)17)7-4-6-2-3-8(7)19-6/h2-3,6-8H,4H2,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate?
[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate has a molecular weight of 304.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate is sourced from PubChem (CID 87662289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).