5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran

C13H17BrO — CID 63019930

IUPAC5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran
SMILESCC(C)(C)C(Br)c1ccc2c(c1)COC2
InChIInChI=1S/C13H17BrO/c1-13(2,3)12(14)9-4-5-10-7-15-8-11(10)6-9/h4-6,12H,7-8H2,1-3H3
InChIKeyUTQAQHRKQXPELQ-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.20
Rot. Bonds1

About 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran

5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran (PubChem CID 63019930) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran
PubChem CID63019930
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran
SMILESCC(C)(C)C(Br)c1ccc2c(c1)COC2
InChIInChI=1S/C13H17BrO/c1-13(2,3)12(14)9-4-5-10-7-15-8-11(10)6-9/h4-6,12H,7-8H2,1-3H3
InChIKeyUTQAQHRKQXPELQ-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.20
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

1-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropan-1-amine
CID 63019877
6-(1-bromo-2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63439172
5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144438
1-(1,3-dihydro-2-benzofuran-5-yl)-N,2-dimethylpropan-1-amine
CID 63018997
(1R)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 82759253
5-[bromo(cyclopentyl)methyl]-1,3-dihydro-2-benzofuran
CID 63020800
5-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144437
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 55143866
5-[bromo-(5-bromo-2-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 65311708
5-amino-5-(1,3-dihydro-2-benzofuran-5-yl)-3,3-dimethylpentanoic acid
CID 63019902
5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 114026295
1-(1,3-dihydro-2-benzofuran-5-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 63019719

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran (CID 63019930) is 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran is CC(C)(C)C(Br)c1ccc2c(c1)COC2.
What is the InChIKey of 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran?
The InChIKey is UTQAQHRKQXPELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-13(2,3)12(14)9-4-5-10-7-15-8-11(10)6-9/h4-6,12H,7-8H2,1-3H3.
What are the key properties of 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran?
5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran has a molecular weight of 269.18 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 63019930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).