1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one

C11H12BrClO — CID 118846965

IUPAC1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
SMILESCCc1ccc(C(=O)CCCl)c(Br)c1
InChIInChI=1S/C11H12BrClO/c1-2-8-3-4-9(10(12)7-8)11(14)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyHFHWHHLHLDBYDX-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.82
Rot. Bonds4

About 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one

1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one (PubChem CID 118846965) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
PubChem CID118846965
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
SMILESCCc1ccc(C(=O)CCCl)c(Br)c1
InChIInChI=1S/C11H12BrClO/c1-2-8-3-4-9(10(12)7-8)11(14)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyHFHWHHLHLDBYDX-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
CID 131500040
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118835774
3-chloro-1-(2,4,6-triethylphenyl)propan-1-one
CID 104645894
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
N-(2-bromo-4-ethylphenyl)-4-chlorobutanamide
CID 53268191
3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
CID 19859591

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one (CID 118846965) is 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one is CCc1ccc(C(=O)CCCl)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one?
The InChIKey is HFHWHHLHLDBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-2-8-3-4-9(10(12)7-8)11(14)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one?
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one has a molecular weight of 275.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118846965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).