3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate

C9H10F6O5 — CID 58330321

IUPAC3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)F)O1
InChIInChI=1S/C9H10F6O5/c1-7(9(13,14)15)19-5(10)8(12,20-7)18-4-2-3-17-6(11)16/h5H,2-4H2,1H3
InChIKeyKPQIXJPUFWKAST-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.74
Rot. Bonds5

About 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate

3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate (PubChem CID 58330321) has the molecular formula C9H10F6O5 and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate.

Molecular Properties

Compound Name3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate
PubChem CID58330321
Molecular FormulaC9H10F6O5
Molecular Weight312.16 g/mol
Exact Mass312.04
IUPAC Name3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)F)O1
InChIInChI=1S/C9H10F6O5/c1-7(9(13,14)15)19-5(10)8(12,20-7)18-4-2-3-17-6(11)16/h5H,2-4H2,1H3
InChIKeyKPQIXJPUFWKAST-UHFFFAOYSA-N
XLogP2.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate?
The IUPAC name of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate (CID 58330321) is 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate.
What is the SMILES notation for 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate?
The canonical SMILES for 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate is CC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)F)O1.
What is the InChIKey of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate?
The InChIKey is KPQIXJPUFWKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O5/c1-7(9(13,14)15)19-5(10)8(12,20-7)18-4-2-3-17-6(11)16/h5H,2-4H2,1H3.
What are the key properties of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate?
3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate has a molecular weight of 312.16 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl carbonofluoridate is sourced from PubChem (CID 58330321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).