3,3-difluoropentane-2,4-dione

C5H6F2O2 — CID 12666451

IUPAC3,3-difluoropentane-2,4-dione
SMILESCC(=O)C(F)(F)C(C)=O
InChIInChI=1S/C5H6F2O2/c1-3(8)5(6,7)4(2)9/h1-2H3
InChIKeyXVYFWBWYEAQLJC-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.80
Rot. Bonds2

About 3,3-difluoropentane-2,4-dione

3,3-difluoropentane-2,4-dione (PubChem CID 12666451) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 3,3-difluoropentane-2,4-dione.

Molecular Properties

Compound Name3,3-difluoropentane-2,4-dione
PubChem CID12666451
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name3,3-difluoropentane-2,4-dione
SMILESCC(=O)C(F)(F)C(C)=O
InChIInChI=1S/C5H6F2O2/c1-3(8)5(6,7)4(2)9/h1-2H3
InChIKeyXVYFWBWYEAQLJC-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropentane-2,4-dione?
The IUPAC name of 3,3-difluoropentane-2,4-dione (CID 12666451) is 3,3-difluoropentane-2,4-dione.
What is the SMILES notation for 3,3-difluoropentane-2,4-dione?
The canonical SMILES for 3,3-difluoropentane-2,4-dione is CC(=O)C(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoropentane-2,4-dione?
The InChIKey is XVYFWBWYEAQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-3(8)5(6,7)4(2)9/h1-2H3.
What are the key properties of 3,3-difluoropentane-2,4-dione?
3,3-difluoropentane-2,4-dione has a molecular weight of 136.10 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropentane-2,4-dione is sourced from PubChem (CID 12666451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).