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

C11H19F2O4P — CID 121443917

IUPAC1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
SMILESCC(C)C(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C11H19F2O4P/c1-8(2)9(14)5-11(12,13)18(15)16-6-10(3,4)7-17-18/h8H,5-7H2,1-4H3
InChIKeyUREAMZBAILAGLO-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.46
Rot. Bonds4

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

1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one (PubChem CID 121443917) has the molecular formula C11H19F2O4P and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
PubChem CID121443917
Molecular FormulaC11H19F2O4P
Molecular Weight284.24 g/mol
Exact Mass284.10
IUPAC Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
SMILESCC(C)C(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C11H19F2O4P/c1-8(2)9(14)5-11(12,13)18(15)16-6-10(3,4)7-17-18/h8H,5-7H2,1-4H3
InChIKeyUREAMZBAILAGLO-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one
CID 121429399
1-Dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
CID 121443919
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
1-Dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 121443928
4-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
CID 121446580
2-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-4-methylpentan-3-one
CID 121443912
2-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one
CID 121443913

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one?
The IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one (CID 121443917) is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one?
The canonical SMILES for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one is CC(C)C(=O)CC(F)(F)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one?
The InChIKey is UREAMZBAILAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2O4P/c1-8(2)9(14)5-11(12,13)18(15)16-6-10(3,4)7-17-18/h8H,5-7H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one?
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one has a molecular weight of 284.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one is sourced from PubChem (CID 121443917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).