1-(3-bromo-6-chloro-2-fluorophenyl)ethanone

C8H5BrClFO — CID 83409943

IUPAC1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H5BrClFO/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3
InChIKeyXMDQXBOJAAGXKS-UHFFFAOYSA-N
MW251.48 g/mol
LogP3.44
Rot. Bonds1

About 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone

1-(3-bromo-6-chloro-2-fluorophenyl)ethanone (PubChem CID 83409943) has the molecular formula C8H5BrClFO and a molecular weight of 251.48 g/mol. Its IUPAC name is 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
PubChem CID83409943
Molecular FormulaC8H5BrClFO
Molecular Weight251.48 g/mol
Exact Mass249.92
IUPAC Name1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H5BrClFO/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3
InChIKeyXMDQXBOJAAGXKS-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone (CID 83409943) is 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone is CC(=O)c1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone?
The InChIKey is XMDQXBOJAAGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3.
What are the key properties of 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone?
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone has a molecular weight of 251.48 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 83409943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).