2-(4-bromophenyl)-3-methylbutanoyl chloride

C11H12BrClO — CID 23465342

IUPAC2-(4-bromophenyl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrClO/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
InChIKeyQPWWDJKDGKELOQ-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-bromophenyl)-3-methylbutanoyl chloride

2-(4-bromophenyl)-3-methylbutanoyl chloride (PubChem CID 23465342) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-methylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-methylbutanoyl chloride
PubChem CID23465342
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name2-(4-bromophenyl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrClO/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
InChIKeyQPWWDJKDGKELOQ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-3-methylbutanoyl chloride 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

3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
N-(4-acetamidobutyl)-2-(4-bromophenyl)-3-methylbutanamide
CID 110356855
1-bromo-4-(1-chloro-2-methylpropyl)benzene
CID 63428554
2-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 110316878
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
2-(4-bromophenyl)-N-(2-cyanopropan-2-yl)-3-methylbutanamide
CID 110619409
N-(2-anilino-2-oxoethyl)-2-(4-bromophenyl)-3-methylbutanamide
CID 110313069
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
(2R)-2-(4-bromophenyl)propanal
CID 39243198
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-methylbutanoyl chloride?
The IUPAC name of 2-(4-bromophenyl)-3-methylbutanoyl chloride (CID 23465342) is 2-(4-bromophenyl)-3-methylbutanoyl chloride.
What is the SMILES notation for 2-(4-bromophenyl)-3-methylbutanoyl chloride?
The canonical SMILES for 2-(4-bromophenyl)-3-methylbutanoyl chloride is CC(C)C(C(=O)Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-methylbutanoyl chloride?
The InChIKey is QPWWDJKDGKELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-methylbutanoyl chloride?
2-(4-bromophenyl)-3-methylbutanoyl chloride has a molecular weight of 275.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-methylbutanoyl chloride is sourced from PubChem (CID 23465342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).