3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one

C11H11BrF2O2 — CID 134625176

IUPAC3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(F)F)c1C(=O)CCBr
InChIInChI=1S/C11H11BrF2O2/c1-16-9-4-2-3-7(11(13)14)10(9)8(15)5-6-12/h2-4,11H,5-6H2,1H3
InChIKeyDFLPUSNWLXZXBT-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.60
Rot. Bonds5

About 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one

3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one (PubChem CID 134625176) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
PubChem CID134625176
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(F)F)c1C(=O)CCBr
InChIInChI=1S/C11H11BrF2O2/c1-16-9-4-2-3-7(11(13)14)10(9)8(15)5-6-12/h2-4,11H,5-6H2,1H3
InChIKeyDFLPUSNWLXZXBT-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.60
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

1-[2-(difluoromethyl)-6-methoxyphenyl]-2-(methylamino)ethanone
CID 117330007
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
CID 134625173
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692
3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
CID 134625152
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
lithium [3-(2-chloro-6-methoxyphenyl)-3-oxopropyl]phosphanide
CID 141023114

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one (CID 134625176) is 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one is COc1cccc(C(F)F)c1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one?
The InChIKey is DFLPUSNWLXZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-16-9-4-2-3-7(11(13)14)10(9)8(15)5-6-12/h2-4,11H,5-6H2,1H3.
What are the key properties of 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one?
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one has a molecular weight of 293.11 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one is sourced from PubChem (CID 134625176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).