1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione

C10H6BrF3O2 — CID 2771477

IUPAC1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKeyITVIRNOCIDFYRZ-UHFFFAOYSA-N
MW295.05 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione

1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 2771477) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID2771477
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKeyITVIRNOCIDFYRZ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione 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-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione (CID 2771477) is 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is ITVIRNOCIDFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2.
What are the key properties of 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione?
1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 295.05 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 2771477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).