5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

C6H2Br3F9 — CID 2776850

IUPAC5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr
InChIInChI=1S/C6H2Br3F9/c7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2
InChIKeyLEHFCMSFGKMRKH-UHFFFAOYSA-N
MW484.78 g/mol
LogP5.34
Rot. Bonds4

About 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane

5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane (PubChem CID 2776850) has the molecular formula C6H2Br3F9 and a molecular weight of 484.78 g/mol. Its IUPAC name is 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane.

Molecular Properties

Compound Name5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
PubChem CID2776850
Molecular FormulaC6H2Br3F9
Molecular Weight484.78 g/mol
Exact Mass481.76
IUPAC Name5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr
InChIInChI=1S/C6H2Br3F9/c7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2
InChIKeyLEHFCMSFGKMRKH-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.78
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane?
The IUPAC name of 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane (CID 2776850) is 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane.
What is the SMILES notation for 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane?
The canonical SMILES for 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(Br)CBr.
What is the InChIKey of 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane?
The InChIKey is LEHFCMSFGKMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br3F9/c7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2.
What are the key properties of 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane?
5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane has a molecular weight of 484.78 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane is sourced from PubChem (CID 2776850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).