1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane

C11H8BrF15O2 — CID 21225322

IUPAC1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)COCCCBr
InChIInChI=1S/C11H8BrF15O2/c12-2-1-3-28-4-5(13,14)6(15,16)10(24,25)29-11(26,27)8(19,20)7(17,18)9(21,22)23/h1-4H2
InChIKeyWBSBDLWWYQHYTG-UHFFFAOYSA-N
MW537.06 g/mol
LogP6.09
Rot. Bonds11

About 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 21225322) has the molecular formula C11H8BrF15O2 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID21225322
Molecular FormulaC11H8BrF15O2
Molecular Weight537.06 g/mol
Exact Mass535.95
IUPAC Name1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)COCCCBr
InChIInChI=1S/C11H8BrF15O2/c12-2-1-3-28-4-5(13,14)6(15,16)10(24,25)29-11(26,27)8(19,20)7(17,18)9(21,22)23/h1-4H2
InChIKeyWBSBDLWWYQHYTG-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 56.09
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-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 21225322) is 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)COCCCBr.
What is the InChIKey of 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is WBSBDLWWYQHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF15O2/c12-2-1-3-28-4-5(13,14)6(15,16)10(24,25)29-11(26,27)8(19,20)7(17,18)9(21,22)23/h1-4H2.
What are the key properties of 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 537.06 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)-1,1,2,2,3,3-hexafluorobutoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 21225322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).