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

C11H13BrO — CID 90423564

IUPAC4-bromo-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(CBr)c1ccc(C)cc1
InChIInChI=1S/C11H13BrO/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11H,7H2,1-2H3
InChIKeySMVDLVURRQNAIA-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.06
Rot. Bonds3

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

4-bromo-3-(4-methylphenyl)butan-2-one (PubChem CID 90423564) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 4-bromo-3-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-bromo-3-(4-methylphenyl)butan-2-one
PubChem CID90423564
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name4-bromo-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(CBr)c1ccc(C)cc1
InChIInChI=1S/C11H13BrO/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11H,7H2,1-2H3
InChIKeySMVDLVURRQNAIA-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(4-methylphenyl)butan-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

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
CID 174439003
trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
CID 174439002
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
CID 143606866
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
1,5-dibromo-2,4-bis(4-phenylphenyl)pentan-3-one
CID 141048792
2-(4-methylphenyl)pentanamide
CID 91135302
4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-bromo-3-(4-methylphenyl)butan-2-one (CID 90423564) is 4-bromo-3-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-bromo-3-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-bromo-3-(4-methylphenyl)butan-2-one is CC(=O)C(CBr)c1ccc(C)cc1.
What is the InChIKey of 4-bromo-3-(4-methylphenyl)butan-2-one?
The InChIKey is SMVDLVURRQNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11H,7H2,1-2H3.
What are the key properties of 4-bromo-3-(4-methylphenyl)butan-2-one?
4-bromo-3-(4-methylphenyl)butan-2-one has a molecular weight of 241.13 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 90423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).