1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione

C7HF9O3 — CID 12524725

IUPAC1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF9O3/c8-5(9,10)2(17)1(3(18)6(11,12)13)4(19)7(14,15)16/h1H
InChIKeyHHJYQKIDVVTBTP-UHFFFAOYSA-N
MW304.06 g/mol
LogP2.00
Rot. Bonds3

About 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione

1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione (PubChem CID 12524725) has the molecular formula C7HF9O3 and a molecular weight of 304.06 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione
PubChem CID12524725
Molecular FormulaC7HF9O3
Molecular Weight304.06 g/mol
Exact Mass303.98
IUPAC Name1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF9O3/c8-5(9,10)2(17)1(3(18)6(11,12)13)4(19)7(14,15)16/h1H
InChIKeyHHJYQKIDVVTBTP-UHFFFAOYSA-N
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.06
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione (CID 12524725) is 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione is O=C(C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione?
The InChIKey is HHJYQKIDVVTBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF9O3/c8-5(9,10)2(17)1(3(18)6(11,12)13)4(19)7(14,15)16/h1H.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione?
1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione has a molecular weight of 304.06 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3-(2,2,2-trifluoroacetyl)pentane-2,4-dione is sourced from PubChem (CID 12524725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).