1,1,1,3,3,5,5-heptafluoropentane-2,4-dione

C5HF7O2 — CID 22057072

IUPAC1,1,1,3,3,5,5-heptafluoropentane-2,4-dione
SMILESO=C(C(F)F)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C5HF7O2/c6-2(7)1(13)4(8,9)3(14)5(10,11)12/h2H
InChIKeyHJZIHIJDSIMJSP-UHFFFAOYSA-N
MW226.05 g/mol
LogP1.59
Rot. Bonds3

About 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione

1,1,1,3,3,5,5-heptafluoropentane-2,4-dione (PubChem CID 22057072) has the molecular formula C5HF7O2 and a molecular weight of 226.05 g/mol. Its IUPAC name is 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,3,3,5,5-heptafluoropentane-2,4-dione
PubChem CID22057072
Molecular FormulaC5HF7O2
Molecular Weight226.05 g/mol
Exact Mass225.99
IUPAC Name1,1,1,3,3,5,5-heptafluoropentane-2,4-dione
SMILESO=C(C(F)F)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C5HF7O2/c6-2(7)1(13)4(8,9)3(14)5(10,11)12/h2H
InChIKeyHJZIHIJDSIMJSP-UHFFFAOYSA-N
XLogP1.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione?
The IUPAC name of 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione (CID 22057072) is 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione.
What is the SMILES notation for 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione?
The canonical SMILES for 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione is O=C(C(F)F)C(F)(F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione?
The InChIKey is HJZIHIJDSIMJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF7O2/c6-2(7)1(13)4(8,9)3(14)5(10,11)12/h2H.
What are the key properties of 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione?
1,1,1,3,3,5,5-heptafluoropentane-2,4-dione has a molecular weight of 226.05 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,5,5-heptafluoropentane-2,4-dione is sourced from PubChem (CID 22057072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).