2-(3-bromo-4-chloro-2-fluorophenyl)ethenone

C8H3BrClFO — CID 157023356

IUPAC2-(3-bromo-4-chloro-2-fluorophenyl)ethenone
SMILESO=C=Cc1ccc(Cl)c(Br)c1F
InChIInChI=1S/C8H3BrClFO/c9-7-6(10)2-1-5(3-4-12)8(7)11/h1-3H
InChIKeyXLEASOCVTOXMFK-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.09
Rot. Bonds1

About 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone

2-(3-bromo-4-chloro-2-fluorophenyl)ethenone (PubChem CID 157023356) has the molecular formula C8H3BrClFO and a molecular weight of 249.47 g/mol. Its IUPAC name is 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone.

Molecular Properties

Compound Name2-(3-bromo-4-chloro-2-fluorophenyl)ethenone
PubChem CID157023356
Molecular FormulaC8H3BrClFO
Molecular Weight249.47 g/mol
Exact Mass247.90
IUPAC Name2-(3-bromo-4-chloro-2-fluorophenyl)ethenone
SMILESO=C=Cc1ccc(Cl)c(Br)c1F
InChIInChI=1S/C8H3BrClFO/c9-7-6(10)2-1-5(3-4-12)8(7)11/h1-3H
InChIKeyXLEASOCVTOXMFK-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone?
The IUPAC name of 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone (CID 157023356) is 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone.
What is the SMILES notation for 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone?
The canonical SMILES for 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone is O=C=Cc1ccc(Cl)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone?
The InChIKey is XLEASOCVTOXMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClFO/c9-7-6(10)2-1-5(3-4-12)8(7)11/h1-3H.
What are the key properties of 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone?
2-(3-bromo-4-chloro-2-fluorophenyl)ethenone has a molecular weight of 249.47 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloro-2-fluorophenyl)ethenone is sourced from PubChem (CID 157023356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).