3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one

C12H14BrClO — CID 131412856

IUPAC3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)cc1CCl
InChIInChI=1S/C12H14BrClO/c1-2-9-3-4-10(7-11(9)8-14)12(15)5-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyJHSNPOPOGWRUHD-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.96
Rot. Bonds5

About 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one

3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one (PubChem CID 131412856) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
PubChem CID131412856
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)cc1CCl
InChIInChI=1S/C12H14BrClO/c1-2-9-3-4-10(7-11(9)8-14)12(15)5-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyJHSNPOPOGWRUHD-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.96
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-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
3-bromo-1-[3-(bromomethyl)-4-(difluoromethyl)phenyl]propan-1-one
CID 131405733
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
1-(3,4-diethylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 115481784
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
3-cyclopentyl-1-(3,4-diethylphenyl)propan-1-one
CID 113319049
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one (CID 131412856) is 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one is CCc1ccc(C(=O)CCBr)cc1CCl.
What is the InChIKey of 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one?
The InChIKey is JHSNPOPOGWRUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-2-9-3-4-10(7-11(9)8-14)12(15)5-6-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one?
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one has a molecular weight of 289.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one is sourced from PubChem (CID 131412856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).