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

C6HF9O2 — CID 13311142

IUPAC1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF9O2/c7-4(8,9)1(2(16)5(10,11)12)3(17)6(13,14)15/h1H
InChIKeyOXRPIVHCMSRVAN-UHFFFAOYSA-N
MW276.05 g/mol
LogP2.43
Rot. Bonds2

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

1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione (PubChem CID 13311142) has the molecular formula C6HF9O2 and a molecular weight of 276.05 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione
PubChem CID13311142
Molecular FormulaC6HF9O2
Molecular Weight276.05 g/mol
Exact Mass275.98
IUPAC Name1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione
SMILESO=C(C(C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF9O2/c7-4(8,9)1(2(16)5(10,11)12)3(17)6(13,14)15/h1H
InChIKeyOXRPIVHCMSRVAN-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 52.43
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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Related Compounds

Hexafluoroacetylacetone
CID 73706
3H-Heptafluoropentane-2,4-dione
CID 2774932
Tris(trifluoroacetyl)methane
CID 12524725
1,1,1,5,5,5-Hexafluoro-4-trifluoromethylpentane-2,3-dione
CID 13426688
Hexafluoracetylacetone
CID 18674725
Heptafluoroacetylacetone
CID 22057072
Hexafluorodiacetyl-acetone
CID 88419676
1,1,1,5,5,5-Hexafluoro-3-methylpentane-2,4-dione
CID 89275482
3-(Trifluoromethyl)pentane-2,4-dione
CID 20134630
1,1,3,3,5,5-Hexafluoropentane-2,4-dione
CID 20379548
1,1,1-Trifluoro-3-methyl-2,4-pentanedione
CID 20609455
1,1,1,3,5,5-Hexafluoropentane-2,4-dione
CID 21872952

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione (CID 13311142) is 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione is O=C(C(C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione?
The InChIKey is OXRPIVHCMSRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF9O2/c7-4(8,9)1(2(16)5(10,11)12)3(17)6(13,14)15/h1H.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione?
1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione has a molecular weight of 276.05 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3-(trifluoromethyl)pentane-2,4-dione is sourced from PubChem (CID 13311142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).