2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene

C16H18F8 — CID 88894476

IUPAC2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)C(F)(F)CCC(F)(F)C(F)(F)CCCC1=CC2C=CC1C2
InChIInChI=1S/C16H18F8/c17-13(18)14(19,20)6-7-16(23,24)15(21,22)5-1-2-11-8-10-3-4-12(11)9-10/h3-4,8,10,12-13H,1-2,5-7,9H2
InChIKeyLTAHNQBEVJPPFZ-UHFFFAOYSA-N
MW362.30 g/mol
LogP6.24
Rot. Bonds9

About 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene

2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 88894476) has the molecular formula C16H18F8 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID88894476
Molecular FormulaC16H18F8
Molecular Weight362.30 g/mol
Exact Mass362.13
IUPAC Name2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)C(F)(F)CCC(F)(F)C(F)(F)CCCC1=CC2C=CC1C2
InChIInChI=1S/C16H18F8/c17-13(18)14(19,20)6-7-16(23,24)15(21,22)5-1-2-11-8-10-3-4-12(11)9-10/h3-4,8,10,12-13H,1-2,5-7,9H2
InChIKeyLTAHNQBEVJPPFZ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 56.24
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-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene (CID 88894476) is 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene is FC(F)C(F)(F)CCC(F)(F)C(F)(F)CCCC1=CC2C=CC1C2.
What is the InChIKey of 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is LTAHNQBEVJPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F8/c17-13(18)14(19,20)6-7-16(23,24)15(21,22)5-1-2-11-8-10-3-4-12(11)9-10/h3-4,8,10,12-13H,1-2,5-7,9H2.
What are the key properties of 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 362.30 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,8,8,9,9-octafluorononyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 88894476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).