1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one

C12H14BrClO2 — CID 83241747

IUPAC1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-3-11(15)12(16-4-2)8-5-6-10(14)9(13)7-8/h5-7,12H,3-4H2,1-2H3
InChIKeyUTMSIBQLYXPUSF-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.16
Rot. Bonds5

About 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one

1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one (PubChem CID 83241747) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
PubChem CID83241747
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-3-11(15)12(16-4-2)8-5-6-10(14)9(13)7-8/h5-7,12H,3-4H2,1-2H3
InChIKeyUTMSIBQLYXPUSF-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-2-(3-bromo-4-chlorophenyl)acetate
CID 83229955
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
CID 83226776
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
CID 83225500
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
1-(3,5-dimethoxyphenyl)-1-ethoxybutan-2-one
CID 83226663
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one (CID 83241747) is 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one is CCOC(C(=O)CC)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one?
The InChIKey is UTMSIBQLYXPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-11(15)12(16-4-2)8-5-6-10(14)9(13)7-8/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one?
1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one has a molecular weight of 305.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one is sourced from PubChem (CID 83241747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).