1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one

C4HBr2F5O — CID 2736784

IUPAC1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(C(Br)Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HBr2F5O/c5-2(6)1(12)3(7,8)4(9,10)11/h2H
InChIKeyOJSMVZNNJAOBLZ-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.87
Rot. Bonds2

About 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one

1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one (PubChem CID 2736784) has the molecular formula C4HBr2F5O and a molecular weight of 319.85 g/mol. Its IUPAC name is 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one.

Molecular Properties

Compound Name1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one
PubChem CID2736784
Molecular FormulaC4HBr2F5O
Molecular Weight319.85 g/mol
Exact Mass317.83
IUPAC Name1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(C(Br)Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HBr2F5O/c5-2(6)1(12)3(7,8)4(9,10)11/h2H
InChIKeyOJSMVZNNJAOBLZ-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.87
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'}

Analyze 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one?
The IUPAC name of 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one (CID 2736784) is 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one.
What is the SMILES notation for 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one?
The canonical SMILES for 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one is O=C(C(Br)Br)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one?
The InChIKey is OJSMVZNNJAOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBr2F5O/c5-2(6)1(12)3(7,8)4(9,10)11/h2H.
What are the key properties of 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one?
1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one has a molecular weight of 319.85 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one is sourced from PubChem (CID 2736784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).