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

C8H4Br2FIO — CID 171033169

IUPAC2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone
SMILESO=C(CBr)c1cc(I)cc(Br)c1F
InChIInChI=1S/C8H4Br2FIO/c9-3-7(13)5-1-4(12)2-6(10)8(5)11/h1-2H,3H2
InChIKeyPNJRPJDPLRWKLN-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.77
Rot. Bonds2

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

2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone (PubChem CID 171033169) has the molecular formula C8H4Br2FIO and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone
PubChem CID171033169
Molecular FormulaC8H4Br2FIO
Molecular Weight421.83 g/mol
Exact Mass419.77
IUPAC Name2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone
SMILESO=C(CBr)c1cc(I)cc(Br)c1F
InChIInChI=1S/C8H4Br2FIO/c9-3-7(13)5-1-4(12)2-6(10)8(5)11/h1-2H,3H2
InChIKeyPNJRPJDPLRWKLN-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
2-bromo-1-(3-bromo-5-iodophenyl)ethanone
CID 118815509
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
2-bromo-1-(3-bromo-2,4-difluorophenyl)ethanone
CID 122237020
3-amino-1-(3-bromo-2,5-difluorophenyl)propan-1-one
CID 117414290
2-bromo-1-(2-chloro-5-fluoro-4-iodophenyl)ethanone
CID 171004382
1-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone (CID 171033169) is 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone is O=C(CBr)c1cc(I)cc(Br)c1F.
What is the InChIKey of 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone?
The InChIKey is PNJRPJDPLRWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2FIO/c9-3-7(13)5-1-4(12)2-6(10)8(5)11/h1-2H,3H2.
What are the key properties of 2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone?
2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone has a molecular weight of 421.83 g/mol, XLogP of 3.77, 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-2-fluoro-5-iodophenyl)ethanone is sourced from PubChem (CID 171033169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).