1,1-difluoropentane-2,4-dione

C5H6F2O2 — CID 2778488

IUPAC1,1-difluoropentane-2,4-dione
SMILESCC(=O)CC(=O)C(F)F
InChIInChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3
InChIKeyXUGVULWHXORSOM-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.80
Rot. Bonds3

About 1,1-difluoropentane-2,4-dione

1,1-difluoropentane-2,4-dione (PubChem CID 2778488) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 1,1-difluoropentane-2,4-dione.

Molecular Properties

Compound Name1,1-difluoropentane-2,4-dione
PubChem CID2778488
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name1,1-difluoropentane-2,4-dione
SMILESCC(=O)CC(=O)C(F)F
InChIInChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3
InChIKeyXUGVULWHXORSOM-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 50.80
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
1,1,1-Trifluoro-2,4-pentanedione
CID 73943
2,4-Hexanedione, 1,1,1-trifluoro-
CID 67864
4,4,5,5,5-Pentafluoropentan-2-one
CID 11126794
1,1,1-Trifluorohexane-2,5-dione
CID 10920900
1,1,5,5-Tetrafluoro-2,4-pentanedione
CID 12640721
5,5,5-Trifluoropentan-2-one
CID 20256699
1,1,1-Trifluoropentan-2-one
CID 238397
3H-Heptafluoropentane-2,4-dione
CID 2774932
3-Fluoropentane-2,4-dione
CID 11626652
3,3-Difluoropentane-2,4-dione
CID 12666451
1,1,1-Trifluoro-3-pentanone
CID 12759147

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropentane-2,4-dione?
The IUPAC name of 1,1-difluoropentane-2,4-dione (CID 2778488) is 1,1-difluoropentane-2,4-dione.
What is the SMILES notation for 1,1-difluoropentane-2,4-dione?
The canonical SMILES for 1,1-difluoropentane-2,4-dione is CC(=O)CC(=O)C(F)F.
What is the InChIKey of 1,1-difluoropentane-2,4-dione?
The InChIKey is XUGVULWHXORSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3.
What are the key properties of 1,1-difluoropentane-2,4-dione?
1,1-difluoropentane-2,4-dione has a molecular weight of 136.10 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropentane-2,4-dione is sourced from PubChem (CID 2778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).