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

C8H7F7O5 — CID 58330337

IUPAC2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate
SMILESCC1(C(F)(F)F)OC(F)(F)C(F)(OCCOC(=O)F)O1
InChIInChI=1S/C8H7F7O5/c1-5(6(10,11)12)19-7(13,14)8(15,20-5)18-3-2-17-4(9)16/h2-3H2,1H3
InChIKeyZQRWBEFUVZHMAQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.65
Rot. Bonds4

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

2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate (PubChem CID 58330337) has the molecular formula C8H7F7O5 and a molecular weight of 316.13 g/mol. Its IUPAC name is 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate.

Molecular Properties

Compound Name2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate
PubChem CID58330337
Molecular FormulaC8H7F7O5
Molecular Weight316.13 g/mol
Exact Mass316.02
IUPAC Name2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate
SMILESCC1(C(F)(F)F)OC(F)(F)C(F)(OCCOC(=O)F)O1
InChIInChI=1S/C8H7F7O5/c1-5(6(10,11)12)19-7(13,14)8(15,20-5)18-3-2-17-4(9)16/h2-3H2,1H3
InChIKeyZQRWBEFUVZHMAQ-UHFFFAOYSA-N
XLogP2.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.65
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 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate?
The IUPAC name of 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate (CID 58330337) is 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate.
What is the SMILES notation for 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate?
The canonical SMILES for 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate is CC1(C(F)(F)F)OC(F)(F)C(F)(OCCOC(=O)F)O1.
What is the InChIKey of 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate?
The InChIKey is ZQRWBEFUVZHMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O5/c1-5(6(10,11)12)19-7(13,14)8(15,20-5)18-3-2-17-4(9)16/h2-3H2,1H3.
What are the key properties of 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate?
2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate has a molecular weight of 316.13 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5,5-trifluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolan-4-yl]oxy]ethyl carbonofluoridate is sourced from PubChem (CID 58330337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).