2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone

C9H7BrF2O — CID 118838056

IUPAC2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)c(F)c(C(=O)CBr)c1
InChIInChI=1S/C9H7BrF2O/c1-5-2-6(8(13)4-10)9(12)7(11)3-5/h2-3H,4H2,1H3
InChIKeyXIEGXQXWIGBGAJ-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.85
Rot. Bonds2

About 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone

2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone (PubChem CID 118838056) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
PubChem CID118838056
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
SMILESCc1cc(F)c(F)c(C(=O)CBr)c1
InChIInChI=1S/C9H7BrF2O/c1-5-2-6(8(13)4-10)9(12)7(11)3-5/h2-3H,4H2,1H3
InChIKeyXIEGXQXWIGBGAJ-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.85
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-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
4-(2-bromoacetyl)-3-fluoro-N-methylbenzamide
CID 164571859
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
1-(2-fluoro-3,5-dimethylphenyl)propan-1-one
CID 83988890
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
N-[3-(2-bromoacetyl)-2,6-difluorophenyl]acetamide
CID 138485782
3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde
CID 171017001

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone (CID 118838056) is 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone is Cc1cc(F)c(F)c(C(=O)CBr)c1.
What is the InChIKey of 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone?
The InChIKey is XIEGXQXWIGBGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c1-5-2-6(8(13)4-10)9(12)7(11)3-5/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone?
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone has a molecular weight of 249.05 g/mol, XLogP of 2.85, 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-difluoro-5-methylphenyl)ethanone is sourced from PubChem (CID 118838056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).