3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

C10H13F3O3 — CID 87190106

IUPAC3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(=O)C(C(=O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-5(14)6(7(15)9(2,3)4)8(16)10(11,12)13/h6H,1-4H3
InChIKeyDKKVYMDRWXGUKR-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.94
Rot. Bonds3

About 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (PubChem CID 87190106) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
PubChem CID87190106
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
SMILESCC(=O)C(C(=O)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-5(14)6(7(15)9(2,3)4)8(16)10(11,12)13/h6H,1-4H3
InChIKeyDKKVYMDRWXGUKR-UHFFFAOYSA-N
XLogP1.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.94
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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Related Compounds

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
3-(Trifluoromethyl)-2,5-hexanedione
CID 85784776
Pivalylfluoroacetone
CID 87190127
1,1,1-Trifluoro-5-methylheptane-2,4-dione
CID 118070
1,1-Difluoro-5,5-dimethylhexane-2,4-dione
CID 15306734
1,1,1-Trifluoro-5,5-dimethylhexan-2-one
CID 58459502
4,4-Difluoro-1-(1-methylcyclopropyl)butane-1,3-dione
CID 80302380
5,5-Bis(trifluoromethyl)-6,6,6-trifluoro-2,4-hexanedione
CID 12858173
2,2-Difluoro-4-methyl-3-heptanone
CID 90476959
Trifluoromethyldimethylpentanedione
CID 129679633

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The IUPAC name of 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (CID 87190106) is 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.
What is the SMILES notation for 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The canonical SMILES for 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is CC(=O)C(C(=O)C(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
The InChIKey is DKKVYMDRWXGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-5(14)6(7(15)9(2,3)4)8(16)10(11,12)13/h6H,1-4H3.
What are the key properties of 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?
3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione has a molecular weight of 238.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 87190106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).