1,1-difluoro-5,5-dimethylhexane-2,4-dione

C8H12F2O2 — CID 15306734

IUPAC1,1-difluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)CC(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-8(2,3)6(12)4-5(11)7(9)10/h7H,4H2,1-3H3
InChIKeyRPWVBEWBHGQTIZ-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.83
Rot. Bonds3

About 1,1-difluoro-5,5-dimethylhexane-2,4-dione

1,1-difluoro-5,5-dimethylhexane-2,4-dione (PubChem CID 15306734) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 1,1-difluoro-5,5-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name1,1-difluoro-5,5-dimethylhexane-2,4-dione
PubChem CID15306734
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name1,1-difluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)CC(=O)C(F)F
InChIInChI=1S/C8H12F2O2/c1-8(2,3)6(12)4-5(11)7(9)10/h7H,4H2,1-3H3
InChIKeyRPWVBEWBHGQTIZ-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.83
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
5,5-Dimethylhexane-2,4-dione
CID 81741
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
CID 89830
2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-
CID 160191
1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione
CID 75067
Tetramethyl-4-fluoro-3,5-heptanedione
CID 13843560
Pivalyltrifluoroacetylacetone
CID 87190106
Pivalylfluoroacetone
CID 87190127
1,1,1-Trifluoro-5,5-dimethylhexan-2-one
CID 58459502
4,4-Difluoro-1-(1-methylcyclopropyl)butane-1,3-dione
CID 80302380
5-Trifluoromethyl-5,6,6,6-tetrafluoro-2,4-hexanedione
CID 12858172
5,5-Bis(trifluoromethyl)-6,6,6-trifluoro-2,4-hexanedione
CID 12858173

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-5,5-dimethylhexane-2,4-dione?
The IUPAC name of 1,1-difluoro-5,5-dimethylhexane-2,4-dione (CID 15306734) is 1,1-difluoro-5,5-dimethylhexane-2,4-dione.
What is the SMILES notation for 1,1-difluoro-5,5-dimethylhexane-2,4-dione?
The canonical SMILES for 1,1-difluoro-5,5-dimethylhexane-2,4-dione is CC(C)(C)C(=O)CC(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-5,5-dimethylhexane-2,4-dione?
The InChIKey is RPWVBEWBHGQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-8(2,3)6(12)4-5(11)7(9)10/h7H,4H2,1-3H3.
What are the key properties of 1,1-difluoro-5,5-dimethylhexane-2,4-dione?
1,1-difluoro-5,5-dimethylhexane-2,4-dione has a molecular weight of 178.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 15306734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).