2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene

C17H6F20 — CID 10722128

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene
SMILESFC(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2C=CC1C=C2
InChIInChI=1S/C17H6F20/c18-9(19,7-5-1-3-6(4-2-5)8(7)10(20,21)22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)37/h1-6H
InChIKeyLJMBHPXOOYVCAG-UHFFFAOYSA-N
MW590.20 g/mol
LogP8.23
Rot. Bonds7

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene (PubChem CID 10722128) has the molecular formula C17H6F20 and a molecular weight of 590.20 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene
PubChem CID10722128
Molecular FormulaC17H6F20
Molecular Weight590.20 g/mol
Exact Mass590.02
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene
SMILESFC(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2C=CC1C=C2
InChIInChI=1S/C17H6F20/c18-9(19,7-5-1-3-6(4-2-5)8(7)10(20,21)22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)37/h1-6H
InChIKeyLJMBHPXOOYVCAG-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.20
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene (CID 10722128) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene is FC(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2C=CC1C=C2.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene?
The InChIKey is LJMBHPXOOYVCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F20/c18-9(19,7-5-1-3-6(4-2-5)8(7)10(20,21)22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)37/h1-6H.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene has a molecular weight of 590.20 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene is sourced from PubChem (CID 10722128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).