3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide

C8H12F2IO4P — CID 121429391

IUPAC3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide
SMILESCC1(C)COP(=O)(C(F)(F)CC(=O)I)OC1
InChIInChI=1S/C8H12F2IO4P/c1-7(2)4-14-16(13,15-5-7)8(9,10)3-6(11)12/h3-5H2,1-2H3
InChIKeyUXRCHMGIPHPRPC-UHFFFAOYSA-N
MW368.05 g/mol
LogP3.20
Rot. Bonds3

About 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide

3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide (PubChem CID 121429391) has the molecular formula C8H12F2IO4P and a molecular weight of 368.05 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide
PubChem CID121429391
Molecular FormulaC8H12F2IO4P
Molecular Weight368.05 g/mol
Exact Mass367.95
IUPAC Name3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide
SMILESCC1(C)COP(=O)(C(F)(F)CC(=O)I)OC1
InChIInChI=1S/C8H12F2IO4P/c1-7(2)4-14-16(13,15-5-7)8(9,10)3-6(11)12/h3-5H2,1-2H3
InChIKeyUXRCHMGIPHPRPC-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.05
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
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)-2-methyl-1-methyliodanuidylpropan-1-one
CID 163412696

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide?
The IUPAC name of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide (CID 121429391) is 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide.
What is the SMILES notation for 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide?
The canonical SMILES for 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide is CC1(C)COP(=O)(C(F)(F)CC(=O)I)OC1.
What is the InChIKey of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide?
The InChIKey is UXRCHMGIPHPRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2IO4P/c1-7(2)4-14-16(13,15-5-7)8(9,10)3-6(11)12/h3-5H2,1-2H3.
What are the key properties of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide?
3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide has a molecular weight of 368.05 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-3,3-difluoropropanoyl iodide is sourced from PubChem (CID 121429391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).