2-bromo-1-(2,3,6-trichlorophenyl)ethanone

C8H4BrCl3O — CID 82629678

IUPAC2-bromo-1-(2,3,6-trichlorophenyl)ethanone
SMILESO=C(CBr)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H4BrCl3O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3H2
InChIKeyFOXCNKVELJKXMS-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.22
Rot. Bonds2

About 2-bromo-1-(2,3,6-trichlorophenyl)ethanone

2-bromo-1-(2,3,6-trichlorophenyl)ethanone (PubChem CID 82629678) has the molecular formula C8H4BrCl3O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-bromo-1-(2,3,6-trichlorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3,6-trichlorophenyl)ethanone
PubChem CID82629678
Molecular FormulaC8H4BrCl3O
Molecular Weight302.38 g/mol
Exact Mass299.85
IUPAC Name2-bromo-1-(2,3,6-trichlorophenyl)ethanone
SMILESO=C(CBr)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H4BrCl3O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3H2
InChIKeyFOXCNKVELJKXMS-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.22
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'}

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Related Compounds

2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone
CID 171006521
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
2-bromo-1-(3-bromo-6-chloro-2-methylphenyl)ethanone
CID 171032819
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
2-bromo-1-(3,4-dichloro-2-hydroxyphenyl)ethanone
CID 54857524
1-(2,3,6-trichlorophenyl)pentan-1-one
CID 83950240
1-(2-amino-6-bromo-3-chlorophenyl)-2-bromoethanone
CID 171012100
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913
trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide
CID 134102360
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3,6-trichlorophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3,6-trichlorophenyl)ethanone (CID 82629678) is 2-bromo-1-(2,3,6-trichlorophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3,6-trichlorophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3,6-trichlorophenyl)ethanone is O=C(CBr)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-bromo-1-(2,3,6-trichlorophenyl)ethanone?
The InChIKey is FOXCNKVELJKXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl3O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3H2.
What are the key properties of 2-bromo-1-(2,3,6-trichlorophenyl)ethanone?
2-bromo-1-(2,3,6-trichlorophenyl)ethanone has a molecular weight of 302.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3,6-trichlorophenyl)ethanone is sourced from PubChem (CID 82629678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).