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

C10H10BrClO — CID 62395500

IUPAC3-bromo-4-(2-chlorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccccc1Cl
InChIInChI=1S/C10H10BrClO/c1-7(13)9(11)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3
InChIKeyXFBXCHXYOWMXQW-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.23
Rot. Bonds3

About 3-bromo-4-(2-chlorophenyl)butan-2-one

3-bromo-4-(2-chlorophenyl)butan-2-one (PubChem CID 62395500) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 3-bromo-4-(2-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2-chlorophenyl)butan-2-one
PubChem CID62395500
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name3-bromo-4-(2-chlorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccccc1Cl
InChIInChI=1S/C10H10BrClO/c1-7(13)9(11)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3
InChIKeyXFBXCHXYOWMXQW-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.23
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-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
3-bromo-4-(2-bromo-3-chlorophenyl)butan-2-one
CID 103481506
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
CID 67666684
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one
CID 102908193
3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
CID 83969977
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
CID 7009706
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-[1-bromo-2-(2-chlorophenyl)ethyl]-1,3-dichlorobenzene
CID 63543588

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-chlorophenyl)butan-2-one?
The IUPAC name of 3-bromo-4-(2-chlorophenyl)butan-2-one (CID 62395500) is 3-bromo-4-(2-chlorophenyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(2-chlorophenyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(2-chlorophenyl)butan-2-one is CC(=O)C(Br)Cc1ccccc1Cl.
What is the InChIKey of 3-bromo-4-(2-chlorophenyl)butan-2-one?
The InChIKey is XFBXCHXYOWMXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-7(13)9(11)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3.
What are the key properties of 3-bromo-4-(2-chlorophenyl)butan-2-one?
3-bromo-4-(2-chlorophenyl)butan-2-one has a molecular weight of 261.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-chlorophenyl)butan-2-one is sourced from PubChem (CID 62395500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).