2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one

C5H2Br2F6O — CID 151490866

IUPAC2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
SMILESO=C(C(Br)C(F)(F)F)C(Br)C(F)(F)F
InChIInChI=1S/C5H2Br2F6O/c6-2(4(8,9)10)1(14)3(7)5(11,12)13/h2-3H
InChIKeyPOKVKWIQDWOZJQ-UHFFFAOYSA-N
MW351.87 g/mol
LogP3.21
Rot. Bonds2

About 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one

2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one (PubChem CID 151490866) has the molecular formula C5H2Br2F6O and a molecular weight of 351.87 g/mol. Its IUPAC name is 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one.

Molecular Properties

Compound Name2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
PubChem CID151490866
Molecular FormulaC5H2Br2F6O
Molecular Weight351.87 g/mol
Exact Mass349.84
IUPAC Name2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one
SMILESO=C(C(Br)C(F)(F)F)C(Br)C(F)(F)F
InChIInChI=1S/C5H2Br2F6O/c6-2(4(8,9)10)1(14)3(7)5(11,12)13/h2-3H
InChIKeyPOKVKWIQDWOZJQ-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one?
The IUPAC name of 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one (CID 151490866) is 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one.
What is the SMILES notation for 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one?
The canonical SMILES for 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one is O=C(C(Br)C(F)(F)F)C(Br)C(F)(F)F.
What is the InChIKey of 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one?
The InChIKey is POKVKWIQDWOZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Br2F6O/c6-2(4(8,9)10)1(14)3(7)5(11,12)13/h2-3H.
What are the key properties of 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one?
2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one has a molecular weight of 351.87 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1,1,1,5,5,5-hexafluoropentan-3-one is sourced from PubChem (CID 151490866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).