2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone

C12H11BrF2O — CID 106266083

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1CCC1
InChIInChI=1S/C12H11BrF2O/c13-9-4-5-10(14)8(12(9)15)6-11(16)7-2-1-3-7/h4-5,7H,1-3,6H2
InChIKeyVSOHIFAAGPHUSK-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.64
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone

2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone (PubChem CID 106266083) has the molecular formula C12H11BrF2O and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
PubChem CID106266083
Molecular FormulaC12H11BrF2O
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1CCC1
InChIInChI=1S/C12H11BrF2O/c13-9-4-5-10(14)8(12(9)15)6-11(16)7-2-1-3-7/h4-5,7H,1-3,6H2
InChIKeyVSOHIFAAGPHUSK-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
CID 171941452
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 106266299

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone (CID 106266083) is 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone is O=C(Cc1c(F)ccc(Br)c1F)C1CCC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone?
The InChIKey is VSOHIFAAGPHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O/c13-9-4-5-10(14)8(12(9)15)6-11(16)7-2-1-3-7/h4-5,7H,1-3,6H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone?
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone has a molecular weight of 289.12 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone is sourced from PubChem (CID 106266083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).