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

C9H8BrF11O — CID 21225384

IUPAC6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCBr
InChIInChI=1S/C9H8BrF11O/c10-2-1-3-22-4-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h1-4H2
InChIKeyKOELMHKBFQBKDU-UHFFFAOYSA-N
MW421.04 g/mol
LogP4.89
Rot. Bonds8

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

6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane (PubChem CID 21225384) has the molecular formula C9H8BrF11O and a molecular weight of 421.04 g/mol. Its IUPAC name is 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane.

Molecular Properties

Compound Name6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
PubChem CID21225384
Molecular FormulaC9H8BrF11O
Molecular Weight421.04 g/mol
Exact Mass419.96
IUPAC Name6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCBr
InChIInChI=1S/C9H8BrF11O/c10-2-1-3-22-4-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h1-4H2
InChIKeyKOELMHKBFQBKDU-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 54.89
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 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The IUPAC name of 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane (CID 21225384) is 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane.
What is the SMILES notation for 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The canonical SMILES for 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCBr.
What is the InChIKey of 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
The InChIKey is KOELMHKBFQBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF11O/c10-2-1-3-22-4-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h1-4H2.
What are the key properties of 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane?
6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane has a molecular weight of 421.04 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane is sourced from PubChem (CID 21225384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).