1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane

C11H13BrF10O3 — CID 86753506

IUPAC1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane
SMILESFC(OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr)C(F)(F)F
InChIInChI=1S/C11H13BrF10O3/c12-4-2-1-3-5-23-6-8(14,15)25-11(21,22)10(19,20)24-7(13)9(16,17)18/h7H,1-6H2
InChIKeyMHDGWGLXFILRGI-UHFFFAOYSA-N
MW463.11 g/mol
LogP5.24
Rot. Bonds12

About 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane

1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane (PubChem CID 86753506) has the molecular formula C11H13BrF10O3 and a molecular weight of 463.11 g/mol. Its IUPAC name is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane.

Molecular Properties

Compound Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane
PubChem CID86753506
Molecular FormulaC11H13BrF10O3
Molecular Weight463.11 g/mol
Exact Mass461.99
IUPAC Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane
SMILESFC(OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr)C(F)(F)F
InChIInChI=1S/C11H13BrF10O3/c12-4-2-1-3-5-23-6-8(14,15)25-11(21,22)10(19,20)24-7(13)9(16,17)18/h7H,1-6H2
InChIKeyMHDGWGLXFILRGI-UHFFFAOYSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.11
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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
2-[4-[5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentoxy]phenyl]-5-heptoxypyrimidine
CID 86753505
1-[2-(2-bromoethoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
CID 21225352
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane
CID 102722024
3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 158094318
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-7-heptoxyheptane
CID 59707760
1-(6-bromohexoxy)decane
CID 163381140
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane?
The IUPAC name of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane (CID 86753506) is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane.
What is the SMILES notation for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane?
The canonical SMILES for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane is FC(OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane?
The InChIKey is MHDGWGLXFILRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF10O3/c12-4-2-1-3-5-23-6-8(14,15)25-11(21,22)10(19,20)24-7(13)9(16,17)18/h7H,1-6H2.
What are the key properties of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane?
1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane has a molecular weight of 463.11 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethoxy]ethoxy]pentane is sourced from PubChem (CID 86753506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).