2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone

C8H4Br2ClFO — CID 155932134

IUPAC2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone
SMILESO=C(c1ccc(F)c(Br)c1)C(Cl)Br
InChIInChI=1S/C8H4Br2ClFO/c9-5-3-4(1-2-6(5)12)7(13)8(10)11/h1-3,8H
InChIKeyPJWYTNLCNXVNEI-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.73
Rot. Bonds2

About 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone

2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone (PubChem CID 155932134) has the molecular formula C8H4Br2ClFO and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone
PubChem CID155932134
Molecular FormulaC8H4Br2ClFO
Molecular Weight330.38 g/mol
Exact Mass327.83
IUPAC Name2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone
SMILESO=C(c1ccc(F)c(Br)c1)C(Cl)Br
InChIInChI=1S/C8H4Br2ClFO/c9-5-3-4(1-2-6(5)12)7(13)8(10)11/h1-3,8H
InChIKeyPJWYTNLCNXVNEI-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.73
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-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone?
The IUPAC name of 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone (CID 155932134) is 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone.
What is the SMILES notation for 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone?
The canonical SMILES for 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone is O=C(c1ccc(F)c(Br)c1)C(Cl)Br.
What is the InChIKey of 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone?
The InChIKey is PJWYTNLCNXVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClFO/c9-5-3-4(1-2-6(5)12)7(13)8(10)11/h1-3,8H.
What are the key properties of 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone?
2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone has a molecular weight of 330.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone is sourced from PubChem (CID 155932134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).