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

C10H17F2O4P — CID 121443920

IUPAC1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C10H17F2O4P/c1-7(2)8(13)10(11,12)17(14)15-5-9(3,4)6-16-17/h7H,5-6H2,1-4H3
InChIKeyBEAYNPAFONSUPB-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.07
Rot. Bonds3

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

1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one (PubChem CID 121443920) has the molecular formula C10H17F2O4P and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
PubChem CID121443920
Molecular FormulaC10H17F2O4P
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
SMILESCC(C)C(=O)C(F)(F)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C10H17F2O4P/c1-7(2)8(13)10(11,12)17(14)15-5-9(3,4)6-16-17/h7H,5-6H2,1-4H3
InChIKeyBEAYNPAFONSUPB-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.07
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-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121443929
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-Dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
CID 121443919
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
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
3-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121429395
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-3-methylbutan-2-one?
The IUPAC name of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one (CID 121443920) is 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one?
The canonical SMILES for 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one is CC(C)C(=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-difluoro-3-methylbutan-2-one?
The InChIKey is BEAYNPAFONSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2O4P/c1-7(2)8(13)10(11,12)17(14)15-5-9(3,4)6-16-17/h7H,5-6H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one?
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one has a molecular weight of 270.21 g/mol, XLogP of 3.07, 3 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-3-methylbutan-2-one is sourced from PubChem (CID 121443920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).