1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione

C9H2F14O2 — CID 617328

IUPAC1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2
InChIKeyNICYPDXBQUERJQ-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.18
Rot. Bonds6

About 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione

1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione (PubChem CID 617328) has the molecular formula C9H2F14O2 and a molecular weight of 408.09 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione.

Molecular Properties

Compound Name1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
PubChem CID617328
Molecular FormulaC9H2F14O2
Molecular Weight408.09 g/mol
Exact Mass407.98
IUPAC Name1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2
InChIKeyNICYPDXBQUERJQ-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione?
The IUPAC name of 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione (CID 617328) is 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione.
What is the SMILES notation for 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione?
The canonical SMILES for 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione?
The InChIKey is NICYPDXBQUERJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2.
What are the key properties of 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione?
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione has a molecular weight of 408.09 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione is sourced from PubChem (CID 617328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).