methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate

C9H10F4O6 — CID 18647337

IUPACmethyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate
SMILESCOC(=O)[13C](F)(F)C1([13C](F)(F)C(=O)OC)OCCO1
InChIInChI=1S/C9H10F4O6/c1-16-5(14)7(10,11)9(18-3-4-19-9)8(12,13)6(15)17-2/h3-4H2,1-2H3/i7+1,8+1
InChIKeyADYOSZXCWUHGOA-BFGUONQLSA-N
MW292.15 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate

methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate (PubChem CID 18647337) has the molecular formula C9H10F4O6 and a molecular weight of 292.15 g/mol. Its IUPAC name is methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate
PubChem CID18647337
Molecular FormulaC9H10F4O6
Molecular Weight292.15 g/mol
Exact Mass292.05
IUPAC Namemethyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate
SMILESCOC(=O)[13C](F)(F)C1([13C](F)(F)C(=O)OC)OCCO1
InChIInChI=1S/C9H10F4O6/c1-16-5(14)7(10,11)9(18-3-4-19-9)8(12,13)6(15)17-2/h3-4H2,1-2H3/i7+1,8+1
InChIKeyADYOSZXCWUHGOA-BFGUONQLSA-N
XLogP0.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate (CID 18647337) is methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate is COC(=O)[13C](F)(F)C1([13C](F)(F)C(=O)OC)OCCO1.
What is the InChIKey of methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate?
The InChIKey is ADYOSZXCWUHGOA-BFGUONQLSA-N. The full InChI is InChI=1S/C9H10F4O6/c1-16-5(14)7(10,11)9(18-3-4-19-9)8(12,13)6(15)17-2/h3-4H2,1-2H3/i7+1,8+1.
What are the key properties of methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate?
methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate has a molecular weight of 292.15 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxo(113C)ethyl)-1,3-dioxolan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 18647337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).