2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone

C9H6BrF3O2 — CID 131390571

IUPAC2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)C(F)(F)Br
InChIInChI=1S/C9H6BrF3O2/c1-15-7-3-2-5(11)4-6(7)8(14)9(10,12)13/h2-4H,1H3
InChIKeyKIKRUQYMOQBTDX-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.00
Rot. Bonds3

About 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone

2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 131390571) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID131390571
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)C(F)(F)Br
InChIInChI=1S/C9H6BrF3O2/c1-15-7-3-2-5(11)4-6(7)8(14)9(10,12)13/h2-4H,1H3
InChIKeyKIKRUQYMOQBTDX-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 146006289
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918063
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173
1-(5-fluoro-2-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566511
1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
CID 103446826
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
(2-bromo-4-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339651
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
2-bromo-3-chloro-1-(5-fluoro-2-methoxyphenyl)propan-1-one
CID 82124582
1-(5-fluoro-2-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799433
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 131390571) is 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1C(=O)C(F)(F)Br.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is KIKRUQYMOQBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-7-3-2-5(11)4-6(7)8(14)9(10,12)13/h2-4H,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 283.04 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 131390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).