1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane

C11H12BrF11O2 — CID 21225329

IUPAC1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane
SMILESFC(F)(COCCCCCBr)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12BrF11O2/c12-4-2-1-3-5-24-6-7(13,14)25-11(22,23)9(17,18)8(15,16)10(19,20)21/h1-6H2
InChIKeyZPWRHCSDJTZUQF-UHFFFAOYSA-N
MW465.10 g/mol
LogP5.60
Rot. Bonds11

About 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane

1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane (PubChem CID 21225329) has the molecular formula C11H12BrF11O2 and a molecular weight of 465.10 g/mol. Its IUPAC name is 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane.

Molecular Properties

Compound Name1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane
PubChem CID21225329
Molecular FormulaC11H12BrF11O2
Molecular Weight465.10 g/mol
Exact Mass463.98
IUPAC Name1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane
SMILESFC(F)(COCCCCCBr)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12BrF11O2/c12-4-2-1-3-5-24-6-7(13,14)25-11(22,23)9(17,18)8(15,16)10(19,20)21/h1-6H2
InChIKeyZPWRHCSDJTZUQF-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.10
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane?
The IUPAC name of 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane (CID 21225329) is 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane.
What is the SMILES notation for 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane?
The canonical SMILES for 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane is FC(F)(COCCCCCBr)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane?
The InChIKey is ZPWRHCSDJTZUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF11O2/c12-4-2-1-3-5-24-6-7(13,14)25-11(22,23)9(17,18)8(15,16)10(19,20)21/h1-6H2.
What are the key properties of 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane?
1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane has a molecular weight of 465.10 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane is sourced from PubChem (CID 21225329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).