6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione

C8H5F9O2 — CID 12858173

IUPAC6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(6(9,10)11,7(12,13)14)8(15,16)17/h2H2,1H3
InChIKeyBHDAFDIDHJOMSV-UHFFFAOYSA-N
MW304.11 g/mol
LogP3.21
Rot. Bonds3

About 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione

6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione (PubChem CID 12858173) has the molecular formula C8H5F9O2 and a molecular weight of 304.11 g/mol. Its IUPAC name is 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione.

Molecular Properties

Compound Name6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione
PubChem CID12858173
Molecular FormulaC8H5F9O2
Molecular Weight304.11 g/mol
Exact Mass304.01
IUPAC Name6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(6(9,10)11,7(12,13)14)8(15,16)17/h2H2,1H3
InChIKeyBHDAFDIDHJOMSV-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 53.21
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

6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione
CID 28614
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
CID 89830
1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione
CID 75067
Pivalyltrifluoroacetylacetone
CID 87190106
Pivalylfluoroacetone
CID 87190127
1,1-Difluoro-5,5-dimethylhexane-2,4-dione
CID 15306734
1,1,1-Trifluoro-5,5-dimethylhexan-2-one
CID 58459502
5-Trifluoromethyl-5,6,6,6-tetrafluoro-2,4-hexanedione
CID 12858172
7,7-Dimethyl-1,1,1,2,2,3,3-heptafluorooctane-4,5-dione
CID 57469312
Trifluoromethyldimethylpentanedione
CID 129679633
Heptafluoro-propanoylpivalylmethane
CID 129724215
1,1,1-Trifluoro-3,5,5-trimethylhexane-2,4-dione
CID 129739784

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione?
The IUPAC name of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione (CID 12858173) is 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione.
What is the SMILES notation for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione?
The canonical SMILES for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione is CC(=O)CC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione?
The InChIKey is BHDAFDIDHJOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(6(9,10)11,7(12,13)14)8(15,16)17/h2H2,1H3.
What are the key properties of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione?
6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione has a molecular weight of 304.11 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexane-2,4-dione is sourced from PubChem (CID 12858173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).