1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane

C13H14BrF13O4 — CID 21225321

IUPAC1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCCBr
InChIInChI=1S/C13H14BrF13O4/c14-5-3-1-2-4-6-28-7-8(15,16)29-9(17,18)10(19,20)30-11(21,22)12(23,24)31-13(25,26)27/h1-7H2
InChIKeyMEPWAHMTYBORGK-UHFFFAOYSA-N
MW561.13 g/mol
LogP6.49
Rot. Bonds15

About 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane

1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane (PubChem CID 21225321) has the molecular formula C13H14BrF13O4 and a molecular weight of 561.13 g/mol. Its IUPAC name is 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane.

Molecular Properties

Compound Name1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane
PubChem CID21225321
Molecular FormulaC13H14BrF13O4
Molecular Weight561.13 g/mol
Exact Mass559.99
IUPAC Name1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCCBr
InChIInChI=1S/C13H14BrF13O4/c14-5-3-1-2-4-6-28-7-8(15,16)29-9(17,18)10(19,20)30-11(21,22)12(23,24)31-13(25,26)27/h1-7H2
InChIKeyMEPWAHMTYBORGK-UHFFFAOYSA-N
XLogP6.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 56.49
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-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane?
The IUPAC name of 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane (CID 21225321) is 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane.
What is the SMILES notation for 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane?
The canonical SMILES for 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane is FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCCBr.
What is the InChIKey of 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane?
The InChIKey is MEPWAHMTYBORGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF13O4/c14-5-3-1-2-4-6-28-7-8(15,16)29-9(17,18)10(19,20)30-11(21,22)12(23,24)31-13(25,26)27/h1-7H2.
What are the key properties of 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane?
1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane has a molecular weight of 561.13 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]hexane is sourced from PubChem (CID 21225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).