4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione

C8H10F2O3 — CID 165474245

IUPAC4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C1CCCO1)C(F)F
InChIInChI=1S/C8H10F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h7-8H,1-4H2
InChIKeyFSJQMFLCPARAPW-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.96
Rot. Bonds4

About 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione

4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione (PubChem CID 165474245) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione
PubChem CID165474245
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Name4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C1CCCO1)C(F)F
InChIInChI=1S/C8H10F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h7-8H,1-4H2
InChIKeyFSJQMFLCPARAPW-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione (CID 165474245) is 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione is O=C(CC(=O)C1CCCO1)C(F)F.
What is the InChIKey of 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione?
The InChIKey is FSJQMFLCPARAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h7-8H,1-4H2.
What are the key properties of 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione?
4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione has a molecular weight of 192.16 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(oxolan-2-yl)butane-1,3-dione is sourced from PubChem (CID 165474245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).