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

C5H5ClF2O2 — CID 53405970

IUPAC3-chloro-1,1-difluoropentane-2,4-dione
SMILESCC(=O)C(Cl)C(=O)C(F)F
InChIInChI=1S/C5H5ClF2O2/c1-2(9)3(6)4(10)5(7)8/h3,5H,1H3
InChIKeyCVPMQQSADMEYRS-UHFFFAOYSA-N
MW170.54 g/mol
LogP1.02
Rot. Bonds3

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

3-chloro-1,1-difluoropentane-2,4-dione (PubChem CID 53405970) has the molecular formula C5H5ClF2O2 and a molecular weight of 170.54 g/mol. Its IUPAC name is 3-chloro-1,1-difluoropentane-2,4-dione.

Molecular Properties

Compound Name3-chloro-1,1-difluoropentane-2,4-dione
PubChem CID53405970
Molecular FormulaC5H5ClF2O2
Molecular Weight170.54 g/mol
Exact Mass169.99
IUPAC Name3-chloro-1,1-difluoropentane-2,4-dione
SMILESCC(=O)C(Cl)C(=O)C(F)F
InChIInChI=1S/C5H5ClF2O2/c1-2(9)3(6)4(10)5(7)8/h3,5H,1H3
InChIKeyCVPMQQSADMEYRS-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1-difluoropentane-2,4-dione?
The IUPAC name of 3-chloro-1,1-difluoropentane-2,4-dione (CID 53405970) is 3-chloro-1,1-difluoropentane-2,4-dione.
What is the SMILES notation for 3-chloro-1,1-difluoropentane-2,4-dione?
The canonical SMILES for 3-chloro-1,1-difluoropentane-2,4-dione is CC(=O)C(Cl)C(=O)C(F)F.
What is the InChIKey of 3-chloro-1,1-difluoropentane-2,4-dione?
The InChIKey is CVPMQQSADMEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2O2/c1-2(9)3(6)4(10)5(7)8/h3,5H,1H3.
What are the key properties of 3-chloro-1,1-difluoropentane-2,4-dione?
3-chloro-1,1-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 3-chloro-1,1-difluoropentane-2,4-dione is sourced from PubChem (CID 53405970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).