2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene

C16H10F16 — CID 88896279

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1=CC2C=CC1C2
InChIInChI=1S/C16H10F16/c17-9(18)11(21,22)13(25,26)15(29,30)16(31,32)14(27,28)12(23,24)10(19,20)5-8-4-6-1-2-7(8)3-6/h1-2,4,6-7,9H,3,5H2
InChIKeyZPZFTKYHWMTINF-UHFFFAOYSA-N
MW506.22 g/mol
LogP7.22
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 88896279) has the molecular formula C16H10F16 and a molecular weight of 506.22 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID88896279
Molecular FormulaC16H10F16
Molecular Weight506.22 g/mol
Exact Mass506.05
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1=CC2C=CC1C2
InChIInChI=1S/C16H10F16/c17-9(18)11(21,22)13(25,26)15(29,30)16(31,32)14(27,28)12(23,24)10(19,20)5-8-4-6-1-2-7(8)3-6/h1-2,4,6-7,9H,3,5H2
InChIKeyZPZFTKYHWMTINF-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 57.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene (CID 88896279) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1=CC2C=CC1C2.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is ZPZFTKYHWMTINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F16/c17-9(18)11(21,22)13(25,26)15(29,30)16(31,32)14(27,28)12(23,24)10(19,20)5-8-4-6-1-2-7(8)3-6/h1-2,4,6-7,9H,3,5H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 506.22 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 88896279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).