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

C14H16F6O3 — CID 87660344

IUPAC[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-11(2,3)10(21)23-12(13(15,16)17,14(18,19)20)8-6-7-4-5-9(8)22-7/h4-5,7-9H,6H2,1-3H3
InChIKeyATQOTYDGNPSOHM-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.78
Rot. Bonds2

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

[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 87660344) has the molecular formula C14H16F6O3 and a molecular weight of 346.27 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] 2,2-dimethylpropanoate.

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] 2,2-dimethylpropanoate
PubChem CID87660344
Molecular FormulaC14H16F6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-11(2,3)10(21)23-12(13(15,16)17,14(18,19)20)8-6-7-4-5-9(8)22-7/h4-5,7-9H,6H2,1-3H3
InChIKeyATQOTYDGNPSOHM-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.78
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] 2,2-dimethylpropanoate?
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] 2,2-dimethylpropanoate (CID 87660344) is [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate.
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] 2,2-dimethylpropanoate?
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] 2,2-dimethylpropanoate is CC(C)(C)C(=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] 2,2-dimethylpropanoate?
The InChIKey is ATQOTYDGNPSOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3/c1-11(2,3)10(21)23-12(13(15,16)17,14(18,19)20)8-6-7-4-5-9(8)22-7/h4-5,7-9H,6H2,1-3H3.
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] 2,2-dimethylpropanoate?
[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 346.27 g/mol, XLogP of 3.78, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 87660344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).