3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione

C6Br4F6O2 — CID 170155777

IUPAC3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione
SMILESO=C(C(F)(F)F)C(Br)(Br)C(Br)(Br)C(=O)C(F)(F)F
InChIInChI=1S/C6Br4F6O2/c7-3(8,1(17)5(11,12)13)4(9,10)2(18)6(14,15)16
InChIKeyKRLIHMVKDYDNDQ-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.22
Rot. Bonds3

About 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione

3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione (PubChem CID 170155777) has the molecular formula C6Br4F6O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione.

Molecular Properties

Compound Name3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione
PubChem CID170155777
Molecular FormulaC6Br4F6O2
Molecular Weight537.67 g/mol
Exact Mass533.65
IUPAC Name3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione
SMILESO=C(C(F)(F)F)C(Br)(Br)C(Br)(Br)C(=O)C(F)(F)F
InChIInChI=1S/C6Br4F6O2/c7-3(8,1(17)5(11,12)13)4(9,10)2(18)6(14,15)16
InChIKeyKRLIHMVKDYDNDQ-UHFFFAOYSA-N
XLogP4.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione?
The IUPAC name of 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione (CID 170155777) is 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione.
What is the SMILES notation for 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione?
The canonical SMILES for 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione is O=C(C(F)(F)F)C(Br)(Br)C(Br)(Br)C(=O)C(F)(F)F.
What is the InChIKey of 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione?
The InChIKey is KRLIHMVKDYDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br4F6O2/c7-3(8,1(17)5(11,12)13)4(9,10)2(18)6(14,15)16.
What are the key properties of 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione?
3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione has a molecular weight of 537.67 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrabromo-1,1,1,6,6,6-hexafluorohexane-2,5-dione is sourced from PubChem (CID 170155777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).