[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate

C13H16F4O4 — CID 58205835

IUPAC[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C13H16F4O4/c1-3-12(2,14)11(19)21-9-5-7(13(15,16)17)6-4-8(9)20-10(6)18/h6-9H,3-5H2,1-2H3
InChIKeyXJBPDZQKEBKSJJ-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.55
Rot. Bonds3

About [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate

[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate (PubChem CID 58205835) has the molecular formula C13H16F4O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
PubChem CID58205835
Molecular FormulaC13H16F4O4
Molecular Weight312.26 g/mol
Exact Mass312.10
IUPAC Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C13H16F4O4/c1-3-12(2,14)11(19)21-9-5-7(13(15,16)17)6-4-8(9)20-10(6)18/h6-9H,3-5H2,1-2H3
InChIKeyXJBPDZQKEBKSJJ-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate (CID 58205835) is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O.
What is the InChIKey of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The InChIKey is XJBPDZQKEBKSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O4/c1-3-12(2,14)11(19)21-9-5-7(13(15,16)17)6-4-8(9)20-10(6)18/h6-9H,3-5H2,1-2H3.
What are the key properties of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate has a molecular weight of 312.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58205835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).