4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one

C9H15F2O4P — CID 121446580

IUPAC4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O4P/c1-7(12)4-9(10,11)16(13)14-5-8(2,3)6-15-16/h4-6H2,1-3H3
InChIKeyXRUIGEZKGGAYKD-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.82
Rot. Bonds3

About 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one

4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one (PubChem CID 121446580) has the molecular formula C9H15F2O4P and a molecular weight of 256.18 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
PubChem CID121446580
Molecular FormulaC9H15F2O4P
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Name4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O4P/c1-7(12)4-9(10,11)16(13)14-5-8(2,3)6-15-16/h4-6H2,1-3H3
InChIKeyXRUIGEZKGGAYKD-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one with MolForge

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Related Compounds

3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
3-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide
CID 121429391
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one
CID 121429399
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
CID 121443917
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
4-(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane
CID 145107438
1-Diethoxyphosphoryl-1,1-difluorobutan-2-one
CID 10955789
4-(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
CID 145107439
3-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121429395
3-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)butan-2-one
CID 121429404

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The IUPAC name of 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one (CID 121446580) is 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The canonical SMILES for 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one is CC(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The InChIKey is XRUIGEZKGGAYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2O4P/c1-7(12)4-9(10,11)16(13)14-5-8(2,3)6-15-16/h4-6H2,1-3H3.
What are the key properties of 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one has a molecular weight of 256.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one is sourced from PubChem (CID 121446580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).