2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

C11H8F12O5 — CID 58330324

IUPAC2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCOC(=O)C(F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C11H8F12O5/c1-6(9(15,16)17)27-4(12)8(14,28-6)26-3-2-25-5(24)7(13,10(18,19)20)11(21,22)23/h4H,2-3H2,1H3
InChIKeyFZBYPBNQWQDWKB-UHFFFAOYSA-N
MW448.16 g/mol
LogP3.62
Rot. Bonds5

About 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate (PubChem CID 58330324) has the molecular formula C11H8F12O5 and a molecular weight of 448.16 g/mol. Its IUPAC name is 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
PubChem CID58330324
Molecular FormulaC11H8F12O5
Molecular Weight448.16 g/mol
Exact Mass448.02
IUPAC Name2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
SMILESCC1(C(F)(F)F)OC(F)C(F)(OCCOC(=O)C(F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C11H8F12O5/c1-6(9(15,16)17)27-4(12)8(14,28-6)26-3-2-25-5(24)7(13,10(18,19)20)11(21,22)23/h4H,2-3H2,1H3
InChIKeyFZBYPBNQWQDWKB-UHFFFAOYSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.16
LogP ≤ 53.62
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 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate (CID 58330324) is 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate is CC1(C(F)(F)F)OC(F)C(F)(OCCOC(=O)C(F)(C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The InChIKey is FZBYPBNQWQDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O5/c1-6(9(15,16)17)27-4(12)8(14,28-6)26-3-2-25-5(24)7(13,10(18,19)20)11(21,22)23/h4H,2-3H2,1H3.
What are the key properties of 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate has a molecular weight of 448.16 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58330324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).