2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane

C12H12F8O — CID 22088758

IUPAC2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane
SMILESCOC1(C)CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C12H12F8O/c1-7(21-2)4-5-3-6(7)9(14)8(5,13)10(15,16)12(19,20)11(9,17)18/h5-6H,3-4H2,1-2H3
InChIKeyVNYOAQQDVDRSIB-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.77
Rot. Bonds1

About 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane

2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane (PubChem CID 22088758) has the molecular formula C12H12F8O and a molecular weight of 324.21 g/mol. Its IUPAC name is 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane
PubChem CID22088758
Molecular FormulaC12H12F8O
Molecular Weight324.21 g/mol
Exact Mass324.08
IUPAC Name2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane
SMILESCOC1(C)CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C12H12F8O/c1-7(21-2)4-5-3-6(7)9(14)8(5,13)10(15,16)12(19,20)11(9,17)18/h5-6H,3-4H2,1-2H3
InChIKeyVNYOAQQDVDRSIB-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane?
The IUPAC name of 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane (CID 22088758) is 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane?
The canonical SMILES for 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane is COC1(C)CC2CC1C1(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-methoxy-8-methyltricyclo[5.2.1.02,6]decane?
The InChIKey is VNYOAQQDVDRSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F8O/c1-7(21-2)4-5-3-6(7)9(14)8(5,13)10(15,16)12(19,20)11(9,17)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane?
2,3,3,4,4,5,5,6-octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane has a molecular weight of 324.21 g/mol, XLogP of 3.77, 1 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-methoxy-8-methyltricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 22088758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).