2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one

C6BrF11O — CID 86017168

IUPAC2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one
SMILESO=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C6BrF11O/c7-2(8,5(13,14)15)1(19)3(9,10)4(11,12)6(16,17)18
InChIKeyZLCPRUNDFQPTEL-UHFFFAOYSA-N
MW376.95 g/mol
LogP4.01
Rot. Bonds3

About 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one

2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one (PubChem CID 86017168) has the molecular formula C6BrF11O and a molecular weight of 376.95 g/mol. Its IUPAC name is 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one.

Molecular Properties

Compound Name2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one
PubChem CID86017168
Molecular FormulaC6BrF11O
Molecular Weight376.95 g/mol
Exact Mass375.90
IUPAC Name2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one
SMILESO=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C6BrF11O/c7-2(8,5(13,14)15)1(19)3(9,10)4(11,12)6(16,17)18
InChIKeyZLCPRUNDFQPTEL-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one?
The IUPAC name of 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one (CID 86017168) is 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one.
What is the SMILES notation for 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one?
The canonical SMILES for 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one is O=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one?
The InChIKey is ZLCPRUNDFQPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6BrF11O/c7-2(8,5(13,14)15)1(19)3(9,10)4(11,12)6(16,17)18.
What are the key properties of 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one?
2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one has a molecular weight of 376.95 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1,2,4,4,5,5,6,6,6-undecafluorohexan-3-one is sourced from PubChem (CID 86017168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).