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

C10H10F8O5 — CID 58330331

IUPAC3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)C(F)(F)F)O1
InChIInChI=1S/C10H10F8O5/c1-7(10(16,17)18)22-5(11)9(15,23-7)21-4-2-3-20-6(19)8(12,13)14/h5H,2-4H2,1H3
InChIKeyZQHGRQXGEWHMSL-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.74
Rot. Bonds5

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

3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate (PubChem CID 58330331) has the molecular formula C10H10F8O5 and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate
PubChem CID58330331
Molecular FormulaC10H10F8O5
Molecular Weight362.17 g/mol
Exact Mass362.04
IUPAC Name3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)C(F)(F)F)O1
InChIInChI=1S/C10H10F8O5/c1-7(10(16,17)18)22-5(11)9(15,23-7)21-4-2-3-20-6(19)8(12,13)14/h5H,2-4H2,1H3
InChIKeyZQHGRQXGEWHMSL-UHFFFAOYSA-N
XLogP2.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,2,2-trifluoroacetate?
The IUPAC name of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate (CID 58330331) is 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate is CC1(C(F)(F)F)OC(F)C(F)(OCCCOC(=O)C(F)(F)F)O1.
What is the InChIKey of 3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate?
The InChIKey is ZQHGRQXGEWHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F8O5/c1-7(10(16,17)18)22-5(11)9(15,23-7)21-4-2-3-20-6(19)8(12,13)14/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 2,2,2-trifluoroacetate?
3-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]propyl 2,2,2-trifluoroacetate has a molecular weight of 362.17 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 2,2,2-trifluoroacetate is sourced from PubChem (CID 58330331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).