4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one

C11H12BrClO — CID 146005835

IUPAC4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCBr)cc1Cl
InChIInChI=1S/C11H12BrClO/c1-8-4-5-9(7-10(8)13)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyUOLIEGDMXRZTQX-UHFFFAOYSA-N
MW275.57 g/mol
LogP4.01
Rot. Bonds4

About 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one

4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one (PubChem CID 146005835) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
PubChem CID146005835
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCBr)cc1Cl
InChIInChI=1S/C11H12BrClO/c1-8-4-5-9(7-10(8)13)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyUOLIEGDMXRZTQX-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 54.01
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

7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
CID 114965162
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one?
The IUPAC name of 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one (CID 146005835) is 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one?
The canonical SMILES for 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one is Cc1ccc(C(=O)CCCBr)cc1Cl.
What is the InChIKey of 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one?
The InChIKey is UOLIEGDMXRZTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-8-4-5-9(7-10(8)13)11(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one?
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one has a molecular weight of 275.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one is sourced from PubChem (CID 146005835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).