1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

C9H6BrF13O4 — CID 21225352

IUPAC1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCBr
InChIInChI=1S/C9H6BrF13O4/c10-1-2-24-3-4(11,12)25-5(13,14)6(15,16)26-7(17,18)8(19,20)27-9(21,22)23/h1-3H2
InChIKeyCOIISZWJSLVVAM-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.93
Rot. Bonds11

About 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane (PubChem CID 21225352) has the molecular formula C9H6BrF13O4 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane.

Molecular Properties

Compound Name1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
PubChem CID21225352
Molecular FormulaC9H6BrF13O4
Molecular Weight505.02 g/mol
Exact Mass503.92
IUPAC Name1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCBr
InChIInChI=1S/C9H6BrF13O4/c10-1-2-24-3-4(11,12)25-5(13,14)6(15,16)26-7(17,18)8(19,20)27-9(21,22)23/h1-3H2
InChIKeyCOIISZWJSLVVAM-UHFFFAOYSA-N
XLogP4.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane?
The IUPAC name of 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane (CID 21225352) is 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane.
What is the SMILES notation for 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane?
The canonical SMILES for 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane is FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCBr.
What is the InChIKey of 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane?
The InChIKey is COIISZWJSLVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF13O4/c10-1-2-24-3-4(11,12)25-5(13,14)6(15,16)26-7(17,18)8(19,20)27-9(21,22)23/h1-3H2.
What are the key properties of 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane?
1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane has a molecular weight of 505.02 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane is sourced from PubChem (CID 21225352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).