2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone

C9H7BrFIO2 — CID 171022554

IUPAC2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
SMILESCOc1c(I)cc(F)cc1C(=O)CBr
InChIInChI=1S/C9H7BrFIO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4H2,1H3
InChIKeyBATGYTANAWRJHV-UHFFFAOYSA-N
MW372.96 g/mol
LogP3.02
Rot. Bonds3

About 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone

2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone (PubChem CID 171022554) has the molecular formula C9H7BrFIO2 and a molecular weight of 372.96 g/mol. Its IUPAC name is 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
PubChem CID171022554
Molecular FormulaC9H7BrFIO2
Molecular Weight372.96 g/mol
Exact Mass371.87
IUPAC Name2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
SMILESCOc1c(I)cc(F)cc1C(=O)CBr
InChIInChI=1S/C9H7BrFIO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4H2,1H3
InChIKeyBATGYTANAWRJHV-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
2-chloro-1-(5-fluoro-3-hydroxy-2-methoxyphenyl)ethanone
CID 171020272
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
2-bromo-1-(2-bromo-3,5-difluorophenyl)ethanone
CID 122237338
1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone
CID 171018548
1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
CID 171017638
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
CID 131380731
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
2-bromo-1-(5-fluoro-2-methylsulfonylphenyl)ethanone
CID 99770937

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone (CID 171022554) is 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone is COc1c(I)cc(F)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone?
The InChIKey is BATGYTANAWRJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFIO2/c1-14-9-6(8(13)4-10)2-5(11)3-7(9)12/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone?
2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone has a molecular weight of 372.96 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone is sourced from PubChem (CID 171022554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).