2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane

C13H12F8O — CID 21057445

IUPAC2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane
SMILESC=CCOC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C13H12F8O/c1-2-3-22-8-5-6-4-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h2,6-8H,1,3-5H2
InChIKeyNWIHZROGRYZLDE-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.93
Rot. Bonds3

About 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane

2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane (PubChem CID 21057445) has the molecular formula C13H12F8O and a molecular weight of 336.22 g/mol. Its IUPAC name is 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane
PubChem CID21057445
Molecular FormulaC13H12F8O
Molecular Weight336.22 g/mol
Exact Mass336.08
IUPAC Name2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane
SMILESC=CCOC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C13H12F8O/c1-2-3-22-8-5-6-4-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h2,6-8H,1,3-5H2
InChIKeyNWIHZROGRYZLDE-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane?
The IUPAC name of 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane (CID 21057445) is 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane?
The canonical SMILES for 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane is C=CCOC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F.
What is the InChIKey of 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane?
The InChIKey is NWIHZROGRYZLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8O/c1-2-3-22-8-5-6-4-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h2,6-8H,1,3-5H2.
What are the key properties of 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane?
2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane has a molecular weight of 336.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,5,5,6-octafluoro-8-prop-2-enoxytricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 21057445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).