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

C11H12BrClO — CID 131028955

IUPAC1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
SMILESCCc1cc(Br)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H12BrClO/c1-3-8-6-9(12)4-5-10(8)11(13)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyZISTZWADEXXCBU-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.88
Rot. Bonds3

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

1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one (PubChem CID 131028955) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
PubChem CID131028955
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
SMILESCCc1cc(Br)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H12BrClO/c1-3-8-6-9(12)4-5-10(8)11(13)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyZISTZWADEXXCBU-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-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
1-bromo-1-[4-bromo-2-(fluoromethyl)phenyl]propan-2-one
CID 130864251
2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 170837532
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
CID 130894281
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one (CID 131028955) is 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one is CCc1cc(Br)ccc1C(Cl)C(C)=O.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one?
The InChIKey is ZISTZWADEXXCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-3-8-6-9(12)4-5-10(8)11(13)7(2)14/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one?
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-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-2-ethylphenyl)-1-chloropropan-2-one is sourced from PubChem (CID 131028955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).