2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C11H11F7O3 — CID 58895068

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCC2OC2C1
InChIInChI=1S/C11H11F7O3/c12-9(13,10(14,15)11(16,17)18)4-20-8(19)5-1-2-6-7(3-5)21-6/h5-7H,1-4H2
InChIKeyOXFGGJAGLHDHIF-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.93
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58895068) has the molecular formula C11H11F7O3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58895068
Molecular FormulaC11H11F7O3
Molecular Weight324.19 g/mol
Exact Mass324.06
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCC2OC2C1
InChIInChI=1S/C11H11F7O3/c12-9(13,10(14,15)11(16,17)18)4-20-8(19)5-1-2-6-7(3-5)21-6/h5-7H,1-4H2
InChIKeyOXFGGJAGLHDHIF-UHFFFAOYSA-N
XLogP2.93
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58895068) is 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCC2OC2C1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OXFGGJAGLHDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7O3/c12-9(13,10(14,15)11(16,17)18)4-20-8(19)5-1-2-6-7(3-5)21-6/h5-7H,1-4H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 324.19 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58895068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).