1-chloro-3,3-difluoropentane-2,4-dione

C5H5ClF2O2 — CID 172791257

IUPAC1-chloro-3,3-difluoropentane-2,4-dione
SMILESCC(=O)C(F)(F)C(=O)CCl
InChIInChI=1S/C5H5ClF2O2/c1-3(9)5(7,8)4(10)2-6/h2H2,1H3
InChIKeyPPFYBWGDGWJYDP-UHFFFAOYSA-N
MW170.54 g/mol
LogP1.02
Rot. Bonds3

About 1-chloro-3,3-difluoropentane-2,4-dione

1-chloro-3,3-difluoropentane-2,4-dione (PubChem CID 172791257) has the molecular formula C5H5ClF2O2 and a molecular weight of 170.54 g/mol. Its IUPAC name is 1-chloro-3,3-difluoropentane-2,4-dione.

Molecular Properties

Compound Name1-chloro-3,3-difluoropentane-2,4-dione
PubChem CID172791257
Molecular FormulaC5H5ClF2O2
Molecular Weight170.54 g/mol
Exact Mass169.99
IUPAC Name1-chloro-3,3-difluoropentane-2,4-dione
SMILESCC(=O)C(F)(F)C(=O)CCl
InChIInChI=1S/C5H5ClF2O2/c1-3(9)5(7,8)4(10)2-6/h2H2,1H3
InChIKeyPPFYBWGDGWJYDP-UHFFFAOYSA-N
XLogP1.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.54
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-1,1-difluoropentane-2,4-dione
CID 2736492
1-Chloro-2,4-pentanedione
CID 14496856
1-Chloro-3,3-difluorobutan-2-one
CID 54537559
3-Chloro-1,3-difluoropentane-2,4-dione
CID 11041158
3-Chloro-1,1,1-trifluoropentane-2,4-dione
CID 19616501
1-Chloro-1,1-difluorohexane-2,4-dione
CID 20379546
5-Chloro-1,1,1-trifluoroheptane-2,4-dione
CID 20546958
3-Chloro-1,1-difluoropentane-2,4-dione
CID 53405970
1,4,4-Trichloro-5,5,5-trifluoropentan-2-one
CID 57049943
4-Chloro-1,1,1-trifluoropentane-2,3-dione
CID 57131529
5-Chloro-1,1,1-trifluoropentan-2-one
CID 65439315
1-Chloro-5,5,5-trifluoropentan-2-one
CID 79002115

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-difluoropentane-2,4-dione?
The IUPAC name of 1-chloro-3,3-difluoropentane-2,4-dione (CID 172791257) is 1-chloro-3,3-difluoropentane-2,4-dione.
What is the SMILES notation for 1-chloro-3,3-difluoropentane-2,4-dione?
The canonical SMILES for 1-chloro-3,3-difluoropentane-2,4-dione is CC(=O)C(F)(F)C(=O)CCl.
What is the InChIKey of 1-chloro-3,3-difluoropentane-2,4-dione?
The InChIKey is PPFYBWGDGWJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2O2/c1-3(9)5(7,8)4(10)2-6/h2H2,1H3.
What are the key properties of 1-chloro-3,3-difluoropentane-2,4-dione?
1-chloro-3,3-difluoropentane-2,4-dione has a molecular weight of 170.54 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-difluoropentane-2,4-dione is sourced from PubChem (CID 172791257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).