1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane

C12H14BrF11O — CID 21225393

IUPAC1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OCCCCCCBr
InChIInChI=1S/C12H14BrF11O/c13-5-3-1-2-4-6-25-8(16)10(19,20)12(23,24)11(21,22)9(17,18)7(14)15/h7-8H,1-6H2
InChIKeyDSMZPDZEMAAYPC-UHFFFAOYSA-N
MW463.13 g/mol
LogP6.06
Rot. Bonds12

About 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane

1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane (PubChem CID 21225393) has the molecular formula C12H14BrF11O and a molecular weight of 463.13 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane.

Molecular Properties

Compound Name1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane
PubChem CID21225393
Molecular FormulaC12H14BrF11O
Molecular Weight463.13 g/mol
Exact Mass462.01
IUPAC Name1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OCCCCCCBr
InChIInChI=1S/C12H14BrF11O/c13-5-3-1-2-4-6-25-8(16)10(19,20)12(23,24)11(21,22)9(17,18)7(14)15/h7-8H,1-6H2
InChIKeyDSMZPDZEMAAYPC-UHFFFAOYSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.13
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane?
The IUPAC name of 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane (CID 21225393) is 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane.
What is the SMILES notation for 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane?
The canonical SMILES for 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane?
The InChIKey is DSMZPDZEMAAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF11O/c13-5-3-1-2-4-6-25-8(16)10(19,20)12(23,24)11(21,22)9(17,18)7(14)15/h7-8H,1-6H2.
What are the key properties of 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane?
1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane has a molecular weight of 463.13 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane is sourced from PubChem (CID 21225393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).