1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one

C11H12BrClO — CID 14682895

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
SMILESCc1cc(C(=O)CCCl)cc(C)c1Br
InChIInChI=1S/C11H12BrClO/c1-7-5-9(10(14)3-4-13)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3
InChIKeyXOTLQJIEVZEXTE-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.88
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one

1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one (PubChem CID 14682895) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
PubChem CID14682895
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
SMILESCc1cc(C(=O)CCCl)cc(C)c1Br
InChIInChI=1S/C11H12BrClO/c1-7-5-9(10(14)3-4-13)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3
InChIKeyXOTLQJIEVZEXTE-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(4-bromo-3,5-dimethylphenyl)propan-1-one
CID 114329578
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
1-(4-bromo-3,5-dimethylphenyl)-2-(4-ethylphenyl)ethanone
CID 114329542
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone
CID 114329778
1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one
CID 134615536
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 91656871
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
3-bromo-5-(3-chloropropanoyl)benzonitrile
CID 130970114
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one (CID 14682895) is 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one is Cc1cc(C(=O)CCCl)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one?
The InChIKey is XOTLQJIEVZEXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7-5-9(10(14)3-4-13)6-8(2)11(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one?
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one has a molecular weight of 275.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 14682895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).