1-(2-bromo-3-fluoro-5-iodophenyl)ethanone

C8H5BrFIO — CID 131354820

IUPAC1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(F)c1Br
InChIInChI=1S/C8H5BrFIO/c1-4(12)6-2-5(11)3-7(10)8(6)9/h2-3H,1H3
InChIKeySCPJTUGKVSHPOC-UHFFFAOYSA-N
MW342.93 g/mol
LogP3.40
Rot. Bonds1

About 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone

1-(2-bromo-3-fluoro-5-iodophenyl)ethanone (PubChem CID 131354820) has the molecular formula C8H5BrFIO and a molecular weight of 342.93 g/mol. Its IUPAC name is 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
PubChem CID131354820
Molecular FormulaC8H5BrFIO
Molecular Weight342.93 g/mol
Exact Mass341.86
IUPAC Name1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(F)c1Br
InChIInChI=1S/C8H5BrFIO/c1-4(12)6-2-5(11)3-7(10)8(6)9/h2-3H,1H3
InChIKeySCPJTUGKVSHPOC-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.93
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
1-(3-bromo-5-iodo-2-methylphenyl)ethanone
CID 131429620
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1-(2-bromo-5-hydroxy-3-iodophenyl)ethanone
CID 131384007
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
1-(3-bromo-5-fluoro-2-iodophenyl)ethanone
CID 131366424
1-(2-bromo-5-iodo-3-pyridinyl)ethanone
CID 133060718
1-(2,6-dibromo-4-iodophenyl)ethanone
CID 171001824
2,3-difluoro-5-iodobenzamide
CID 121345074
1-(2-fluoro-4-iodo-5-methylphenyl)ethanone
CID 171022676

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone?
The IUPAC name of 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone (CID 131354820) is 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone?
The canonical SMILES for 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone is CC(=O)c1cc(I)cc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone?
The InChIKey is SCPJTUGKVSHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFIO/c1-4(12)6-2-5(11)3-7(10)8(6)9/h2-3H,1H3.
What are the key properties of 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone?
1-(2-bromo-3-fluoro-5-iodophenyl)ethanone has a molecular weight of 342.93 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluoro-5-iodophenyl)ethanone is sourced from PubChem (CID 131354820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).