4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one

C11H12BrClO — CID 82054755

IUPAC4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
SMILESCC(=O)C(Cl)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrClO/c1-7-3-4-9(5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3
InChIKeyGEIAWTICJOJCSN-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.50
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one

4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one (PubChem CID 82054755) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
PubChem CID82054755
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
SMILESCC(=O)C(Cl)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrClO/c1-7-3-4-9(5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3
InChIKeyGEIAWTICJOJCSN-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.50
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

1-(3-Bromo-4-methylphenyl)ethan-1-one
CID 3309401
1-(2-Bromo-4-methylphenyl)ethan-1-one
CID 11287326
3-(2-Bromophenyl)propanoyl chloride
CID 22145269
1-(4-Bromophenyl)-3-chloropropan-2-one
CID 43260405
1-(3-Bromophenyl)-3-chloropropan-2-one
CID 43260406
1-(2-Bromophenyl)-3-chloropropan-2-one
CID 43260407
1-[4-Bromo-3-(chloromethyl)phenyl]ethanone
CID 118573493
1-(3-Bromo-4-methylphenyl)propan-2-one
CID 16111538
Ethanone, 1-(3-bromophenyl)-2-chloro-
CID 14715969
1-(2-Bromo-4-fluorophenyl)-3-chloropropan-2-one
CID 118832367
1-Chloro-3-(3,5-dibromophenyl)propan-2-one
CID 131216759
2-Bromo-4-(1-chloroethyl)-1-methylbenzene
CID 155821282

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one (CID 82054755) is 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one is CC(=O)C(Cl)Cc1ccc(C)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one?
The InChIKey is GEIAWTICJOJCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7-3-4-9(5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one?
4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one has a molecular weight of 275.57 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one is sourced from PubChem (CID 82054755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).