2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone

C9H7BrClFO — CID 130839411

IUPAC2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
SMILESCc1c(C(=O)CBr)ccc(F)c1Cl
InChIInChI=1S/C9H7BrClFO/c1-5-6(8(13)4-10)2-3-7(12)9(5)11/h2-3H,4H2,1H3
InChIKeyJSUARISQIZJAMI-UHFFFAOYSA-N
MW265.51 g/mol
LogP3.37
Rot. Bonds2

About 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone

2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone (PubChem CID 130839411) has the molecular formula C9H7BrClFO and a molecular weight of 265.51 g/mol. Its IUPAC name is 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
PubChem CID130839411
Molecular FormulaC9H7BrClFO
Molecular Weight265.51 g/mol
Exact Mass263.94
IUPAC Name2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
SMILESCc1c(C(=O)CBr)ccc(F)c1Cl
InChIInChI=1S/C9H7BrClFO/c1-5-6(8(13)4-10)2-3-7(12)9(5)11/h2-3H,4H2,1H3
InChIKeyJSUARISQIZJAMI-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
2-bromo-1-[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 131469467
2-bromo-1-(3-bromo-2,4-difluorophenyl)ethanone
CID 122237020
2-bromo-1-(5-chloro-2,3-dimethylphenyl)ethanone
CID 171008499
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 99770936
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
N-[3-(2-bromoacetyl)-2,6-difluorophenyl]acetamide
CID 138485782
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
CID 171016538

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone (CID 130839411) is 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone is Cc1c(C(=O)CBr)ccc(F)c1Cl.
What is the InChIKey of 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone?
The InChIKey is JSUARISQIZJAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO/c1-5-6(8(13)4-10)2-3-7(12)9(5)11/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone?
2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone has a molecular weight of 265.51 g/mol, XLogP of 3.37, 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-chloro-4-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 130839411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).