3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one

C11H11Br2FO — CID 65436241

IUPAC3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11Br2FO/c1-6(11(13)7(2)15)8-3-4-9(12)10(14)5-8/h3-6,11H,1-2H3
InChIKeyFOECQFNYMVFGJE-UHFFFAOYSA-N
MW338.01 g/mol
LogP4.04
Rot. Bonds3

About 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one

3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one (PubChem CID 65436241) has the molecular formula C11H11Br2FO and a molecular weight of 338.01 g/mol. Its IUPAC name is 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
PubChem CID65436241
Molecular FormulaC11H11Br2FO
Molecular Weight338.01 g/mol
Exact Mass335.92
IUPAC Name3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11Br2FO/c1-6(11(13)7(2)15)8-3-4-9(12)10(14)5-8/h3-6,11H,1-2H3
InChIKeyFOECQFNYMVFGJE-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.01
LogP ≤ 54.04
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

3-bromo-4-(3-fluoro-4-methylphenyl)pentan-2-one
CID 64721601
1-(4-bromo-3-fluorophenyl)-1-methoxypropan-2-one
CID 83224753
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
2-[1-(4-bromo-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 115733479
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
CID 64719160
3-bromo-4-(3,5-dimethylphenyl)pentan-2-one
CID 64718935
2-(4-bromo-3-fluorophenyl)-2-(2-methylpropylamino)acetamide
CID 81436324

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one (CID 65436241) is 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one is CC(=O)C(Br)C(C)c1ccc(Br)c(F)c1.
What is the InChIKey of 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one?
The InChIKey is FOECQFNYMVFGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2FO/c1-6(11(13)7(2)15)8-3-4-9(12)10(14)5-8/h3-6,11H,1-2H3.
What are the key properties of 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one?
3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one has a molecular weight of 338.01 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one is sourced from PubChem (CID 65436241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).