2-bromo-1-(4-tert-butylphenyl)propan-1-one

C13H17BrO — CID 43144127

IUPAC2-bromo-1-(4-tert-butylphenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17BrO/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3
InChIKeyZMBLZOBFRDFUGI-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.95
Rot. Bonds2

About 2-bromo-1-(4-tert-butylphenyl)propan-1-one

2-bromo-1-(4-tert-butylphenyl)propan-1-one (PubChem CID 43144127) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-bromo-1-(4-tert-butylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-tert-butylphenyl)propan-1-one
PubChem CID43144127
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-bromo-1-(4-tert-butylphenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17BrO/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3
InChIKeyZMBLZOBFRDFUGI-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(4-tert-butylphenyl)propan-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

2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
CID 141043389
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-tert-butylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-tert-butylphenyl)propan-1-one (CID 43144127) is 2-bromo-1-(4-tert-butylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-tert-butylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-tert-butylphenyl)propan-1-one is CC(Br)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-bromo-1-(4-tert-butylphenyl)propan-1-one?
The InChIKey is ZMBLZOBFRDFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-bromo-1-(4-tert-butylphenyl)propan-1-one?
2-bromo-1-(4-tert-butylphenyl)propan-1-one has a molecular weight of 269.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-tert-butylphenyl)propan-1-one is sourced from PubChem (CID 43144127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).