1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one

C11H11BrF2O — CID 107537908

IUPAC1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H11BrF2O/c1-6(2)5-9(15)7-3-4-8(13)11(14)10(7)12/h3-4,6H,5H2,1-2H3
InChIKeyHJLAVZZJKOXNHK-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.96
Rot. Bonds3

About 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one

1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one (PubChem CID 107537908) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
PubChem CID107537908
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H11BrF2O/c1-6(2)5-9(15)7-3-4-8(13)11(14)10(7)12/h3-4,6H,5H2,1-2H3
InChIKeyHJLAVZZJKOXNHK-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-3,4-difluorobenzoic acid
CID 22621204
1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
CID 107896453
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
1-(2-bromo-3,4-difluorophenyl)pent-4-yn-1-one
CID 107538046
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 107538110
1-(2-bromo-3,4-difluorophenyl)-2-(2,4-difluorophenyl)ethanone
CID 107538119
1-(2-bromofuran-3-yl)-3-methylbutan-1-one
CID 106856556
1-(2-bromo-3,4-difluorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 107537915
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107538015

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one (CID 107537908) is 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one?
The InChIKey is HJLAVZZJKOXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c1-6(2)5-9(15)7-3-4-8(13)11(14)10(7)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one?
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one has a molecular weight of 277.11 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 107537908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).