[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate

C13H16F4O4 — CID 58205716

IUPAC[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C13H16F4O4/c1-3-11(2,14)9(18)20-7-4-5-12(13(15,16)17)6-8(7)21-10(12)19/h7-8H,3-6H2,1-2H3
InChIKeyGJEQLTJOCVPXFS-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.69
Rot. Bonds3

About [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate

[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate (PubChem CID 58205716) has the molecular formula C13H16F4O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
PubChem CID58205716
Molecular FormulaC13H16F4O4
Molecular Weight312.26 g/mol
Exact Mass312.10
IUPAC Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C13H16F4O4/c1-3-11(2,14)9(18)20-7-4-5-12(13(15,16)17)6-8(7)21-10(12)19/h7-8H,3-6H2,1-2H3
InChIKeyGJEQLTJOCVPXFS-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate with MolForge

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Related Compounds

(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-oxidoperoxysulfanyl-2-(trifluoromethyl)propanoate
CID 57760217
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 57760635
[2-Oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 58108059
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate
CID 58205703
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-cyano-2-methylbutanoate
CID 58205714
[7-Oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
CID 58205787
[7-Oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
CID 58205835
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
CID 58205848
[7-Oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
CID 58205865
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methyl-2-[(2-oxooxolan-3-yl)oxymethyl]butanoate
CID 58205870
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
CID 58205900
(3,5-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 58225693

Frequently Asked Questions

What is the IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate (CID 58205716) is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O.
What is the InChIKey of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
The InChIKey is GJEQLTJOCVPXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O4/c1-3-11(2,14)9(18)20-7-4-5-12(13(15,16)17)6-8(7)21-10(12)19/h7-8H,3-6H2,1-2H3.
What are the key properties of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate?
[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate has a molecular weight of 312.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58205716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).