4-bromo-1-(2-chlorophenyl)butan-1-one

C10H10BrClO — CID 139813923

IUPAC4-bromo-1-(2-chlorophenyl)butan-1-one
SMILESO=C(CCCBr)c1ccccc1Cl
InChIInChI=1S/C10H10BrClO/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7H2
InChIKeyWADIMHXHBUQLDW-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.70
Rot. Bonds4

About 4-bromo-1-(2-chlorophenyl)butan-1-one

4-bromo-1-(2-chlorophenyl)butan-1-one (PubChem CID 139813923) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 4-bromo-1-(2-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(2-chlorophenyl)butan-1-one
PubChem CID139813923
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name4-bromo-1-(2-chlorophenyl)butan-1-one
SMILESO=C(CCCBr)c1ccccc1Cl
InChIInChI=1S/C10H10BrClO/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7H2
InChIKeyWADIMHXHBUQLDW-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-1-(2-chlorophenyl)butan-1-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

1-(2-chlorophenyl)dodecan-1-one
CID 114963350
2-(4-bromobutanoyl)benzonitrile
CID 146009980
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578
2-bromo-1-(2-chlorophenyl)ethanone;1-(2-chlorophenyl)ethanone
CID 161063575
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
CID 146007142
1-(2-chlorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726092
3-(2-chlorophenyl)-3-oxopropanoyl chloride
CID 175437558
1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
CID 90363452
1-(2-chlorophenyl)-3-phenoxypropan-1-one
CID 61029805

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chlorophenyl)butan-1-one?
The IUPAC name of 4-bromo-1-(2-chlorophenyl)butan-1-one (CID 139813923) is 4-bromo-1-(2-chlorophenyl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(2-chlorophenyl)butan-1-one?
The canonical SMILES for 4-bromo-1-(2-chlorophenyl)butan-1-one is O=C(CCCBr)c1ccccc1Cl.
What is the InChIKey of 4-bromo-1-(2-chlorophenyl)butan-1-one?
The InChIKey is WADIMHXHBUQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7H2.
What are the key properties of 4-bromo-1-(2-chlorophenyl)butan-1-one?
4-bromo-1-(2-chlorophenyl)butan-1-one has a molecular weight of 261.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chlorophenyl)butan-1-one is sourced from PubChem (CID 139813923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).