3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione

C10H6BrF3O2 — CID 19861152

IUPAC3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione
SMILESO=C(C(=O)C(Br)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H6BrF3O2/c11-9(10(12,13)14)8(16)7(15)6-4-2-1-3-5-6/h1-5,9H
InChIKeyILBGXXYRQJLSIY-UHFFFAOYSA-N
MW295.05 g/mol
LogP2.76
Rot. Bonds3

About 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione

3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione (PubChem CID 19861152) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione.

Molecular Properties

Compound Name3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione
PubChem CID19861152
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione
SMILESO=C(C(=O)C(Br)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H6BrF3O2/c11-9(10(12,13)14)8(16)7(15)6-4-2-1-3-5-6/h1-5,9H
InChIKeyILBGXXYRQJLSIY-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-phenylbutane-1,2-dione
CID 23455643
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
4,4,4-trifluoro-1-phenylbutane-1,2-dione
CID 101085965
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The IUPAC name of 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione (CID 19861152) is 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione.
What is the SMILES notation for 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The canonical SMILES for 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione is O=C(C(=O)C(Br)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The InChIKey is ILBGXXYRQJLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-9(10(12,13)14)8(16)7(15)6-4-2-1-3-5-6/h1-5,9H.
What are the key properties of 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione?
3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione has a molecular weight of 295.05 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione is sourced from PubChem (CID 19861152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).