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

C11H21F2O3P — CID 145107438

IUPAC4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane
SMILESCC.CC(=O)CC(F)(F)P1OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O3P.C2H6/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15;1-2/h4-6H2,1-3H3;1-2H3
InChIKeyJZPYROXAKAQFAR-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.97
Rot. Bonds3

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

4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane (PubChem CID 145107438) has the molecular formula C11H21F2O3P and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane
PubChem CID145107438
Molecular FormulaC11H21F2O3P
Molecular Weight270.26 g/mol
Exact Mass270.12
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane
SMILESCC.CC(=O)CC(F)(F)P1OCC(C)(C)CO1
InChIInChI=1S/C9H15F2O3P.C2H6/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15;1-2/h4-6H2,1-3H3;1-2H3
InChIKeyJZPYROXAKAQFAR-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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
CID 145107439
3-(5,5-Dimethyl-1,3,2-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 167149198

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane (CID 145107438) is 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane is CC.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;ethane?
The InChIKey is JZPYROXAKAQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2O3P.C2H6/c1-7(12)4-9(10,11)15-13-5-8(2,3)6-14-15;1-2/h4-6H2,1-3H3;1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane?
4-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-4,4-difluorobutan-2-one;ethane has a molecular weight of 270.26 g/mol, XLogP of 3.97, 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;ethane is sourced from PubChem (CID 145107438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).