2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H11F7O2 — CID 565355

IUPAC2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyYADIWOUIJXCMGT-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.55
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 565355) has the molecular formula C11H11F7O2 and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID565355
Molecular FormulaC11H11F7O2
Molecular Weight308.19 g/mol
Exact Mass308.06
IUPAC Name2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyYADIWOUIJXCMGT-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 565355) is 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC1CC2CCC1C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YADIWOUIJXCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 308.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 565355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).