ethyl 6,6-difluorooxane-3-carboxylate

C8H12F2O3 — CID 153313238

IUPACethyl 6,6-difluorooxane-3-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)OC1
InChIInChI=1S/C8H12F2O3/c1-2-12-7(11)6-3-4-8(9,10)13-5-6/h6H,2-5H2,1H3
InChIKeyOQFAPIONQMEWJZ-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.57
Rot. Bonds2

About ethyl 6,6-difluorooxane-3-carboxylate

ethyl 6,6-difluorooxane-3-carboxylate (PubChem CID 153313238) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is ethyl 6,6-difluorooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-difluorooxane-3-carboxylate
PubChem CID153313238
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Nameethyl 6,6-difluorooxane-3-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)OC1
InChIInChI=1S/C8H12F2O3/c1-2-12-7(11)6-3-4-8(9,10)13-5-6/h6H,2-5H2,1H3
InChIKeyOQFAPIONQMEWJZ-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluorooxane-3-carboxylate?
The IUPAC name of ethyl 6,6-difluorooxane-3-carboxylate (CID 153313238) is ethyl 6,6-difluorooxane-3-carboxylate.
What is the SMILES notation for ethyl 6,6-difluorooxane-3-carboxylate?
The canonical SMILES for ethyl 6,6-difluorooxane-3-carboxylate is CCOC(=O)C1CCC(F)(F)OC1.
What is the InChIKey of ethyl 6,6-difluorooxane-3-carboxylate?
The InChIKey is OQFAPIONQMEWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-2-12-7(11)6-3-4-8(9,10)13-5-6/h6H,2-5H2,1H3.
What are the key properties of ethyl 6,6-difluorooxane-3-carboxylate?
ethyl 6,6-difluorooxane-3-carboxylate has a molecular weight of 194.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluorooxane-3-carboxylate is sourced from PubChem (CID 153313238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).