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

C8H13F2O4P — CID 121429399

IUPAC1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H13F2O4P/c1-6(11)8(9,10)15(12)13-4-7(2,3)5-14-15/h4-5H2,1-3H3
InChIKeyNEUNFVRIUNPSOK-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.43
Rot. Bonds2

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

1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one (PubChem CID 121429399) has the molecular formula C8H13F2O4P and a molecular weight of 242.16 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one
PubChem CID121429399
Molecular FormulaC8H13F2O4P
Molecular Weight242.16 g/mol
Exact Mass242.05
IUPAC Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C8H13F2O4P/c1-6(11)8(9,10)15(12)13-4-7(2,3)5-14-15/h4-5H2,1-3H3
InChIKeyNEUNFVRIUNPSOK-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-Acetonyl-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinane
CID 13902891
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-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-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
CID 121446580
4-(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane
CID 145107438
4-(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
CID 145107439

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one?
The IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one (CID 121429399) is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one?
The canonical SMILES for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one is CC(=O)C(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-difluoropropan-2-one?
The InChIKey is NEUNFVRIUNPSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2O4P/c1-6(11)8(9,10)15(12)13-4-7(2,3)5-14-15/h4-5H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one?
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoropropan-2-one has a molecular weight of 242.16 g/mol, XLogP of 2.43, 2 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-difluoropropan-2-one is sourced from PubChem (CID 121429399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).