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

C9H15F2O3P — CID 145107439

IUPAC4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)P1OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O3P/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15/h4-6H2,1-3H3
InChIKeyJWQCTHMZPBUCSC-UHFFFAOYSA-N
MW240.19 g/mol
LogP2.94
Rot. Bonds3

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

4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one (PubChem CID 145107439) has the molecular formula C9H15F2O3P and a molecular weight of 240.19 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
PubChem CID145107439
Molecular FormulaC9H15F2O3P
Molecular Weight240.19 g/mol
Exact Mass240.07
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)P1OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O3P/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15/h4-6H2,1-3H3
InChIKeyJWQCTHMZPBUCSC-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-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

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one (CID 145107439) is 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one is CC(=O)CC(F)(F)P1OCC(C)(C)CO1.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
The InChIKey is JWQCTHMZPBUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2O3P/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15/h4-6H2,1-3H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one?
4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one has a molecular weight of 240.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one is sourced from PubChem (CID 145107439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).