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

C12H12BrF13O4 — CID 21225274

IUPAC1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr
InChIInChI=1S/C12H12BrF13O4/c13-4-2-1-3-5-27-6-7(14,15)28-8(16,17)9(18,19)29-10(20,21)11(22,23)30-12(24,25)26/h1-6H2
InChIKeyYPHPKYUBMHPVHA-UHFFFAOYSA-N
MW547.10 g/mol
LogP6.10
Rot. Bonds14

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

1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane (PubChem CID 21225274) has the molecular formula C12H12BrF13O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane.

Molecular Properties

Compound Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane
PubChem CID21225274
Molecular FormulaC12H12BrF13O4
Molecular Weight547.10 g/mol
Exact Mass545.97
IUPAC Name1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane
SMILESFC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr
InChIInChI=1S/C12H12BrF13O4/c13-4-2-1-3-5-27-6-7(14,15)28-8(16,17)9(18,19)29-10(20,21)11(22,23)30-12(24,25)26/h1-6H2
InChIKeyYPHPKYUBMHPVHA-UHFFFAOYSA-N
XLogP6.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 56.10
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-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane?
The IUPAC name of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane (CID 21225274) is 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane.
What is the SMILES notation for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane?
The canonical SMILES for 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane is FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCCCCBr.
What is the InChIKey of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane?
The InChIKey is YPHPKYUBMHPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF13O4/c13-4-2-1-3-5-27-6-7(14,15)28-8(16,17)9(18,19)29-10(20,21)11(22,23)30-12(24,25)26/h1-6H2.
What are the key properties of 1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane?
1-bromo-5-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane has a molecular weight of 547.10 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 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-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pentane is sourced from PubChem (CID 21225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).