2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran

C12H15BrO — CID 152618935

IUPAC2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran
SMILESCC(C)c1cccc2c1CC(C)(Br)O2
InChIInChI=1S/C12H15BrO/c1-8(2)9-5-4-6-11-10(9)7-12(3,13)14-11/h4-6,8H,7H2,1-3H3
InChIKeyZBCOGKJPVZSHJQ-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.86
Rot. Bonds1

About 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran

2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran (PubChem CID 152618935) has the molecular formula C12H15BrO and a molecular weight of 255.16 g/mol. Its IUPAC name is 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran.

Molecular Properties

Compound Name2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran
PubChem CID152618935
Molecular FormulaC12H15BrO
Molecular Weight255.16 g/mol
Exact Mass254.03
IUPAC Name2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran
SMILESCC(C)c1cccc2c1CC(C)(Br)O2
InChIInChI=1S/C12H15BrO/c1-8(2)9-5-4-6-11-10(9)7-12(3,13)14-11/h4-6,8H,7H2,1-3H3
InChIKeyZBCOGKJPVZSHJQ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran 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

2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran
CID 123856255
1,8-di(propan-2-yl)-9H-fluorene
CID 160592533
(3R)-5-propan-2-yl-3,4-dihydro-2H-chromen-3-amine
CID 130607809
3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
CID 71271857
3,4,4-trimethyl-8-propan-2-yl-2,3-dihydro-1H-naphthalene
CID 144627105
azane;3-ethenyl-2,2-dimethyl-4,5-di(propan-2-yl)chromene
CID 175545455
2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1,3-di(propan-2-yl)benzene
CID 66346241
2,2-dimethyl-4-(2-methylpropoxy)-3H-1-benzofuran
CID 152551487
2,2-dimethyl-5-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodioxine
CID 175589492
3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran
CID 59734404
2-bromo-3-propan-2-ylphenol
CID 23114133
ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
CID 165000926

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran?
The IUPAC name of 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran (CID 152618935) is 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran.
What is the SMILES notation for 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran?
The canonical SMILES for 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran is CC(C)c1cccc2c1CC(C)(Br)O2.
What is the InChIKey of 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran?
The InChIKey is ZBCOGKJPVZSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-8(2)9-5-4-6-11-10(9)7-12(3,13)14-11/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran?
2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran has a molecular weight of 255.16 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-4-propan-2-yl-3H-1-benzofuran is sourced from PubChem (CID 152618935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).