5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran

C12H14BrClO — CID 104543317

IUPAC5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrClO/c1-7(2)11(14)10-6-9(13)5-8-3-4-15-12(8)10/h5-7,11H,3-4H2,1-2H3
InChIKeyQTAHLPYEVMIZCS-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.32
Rot. Bonds2

About 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran

5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran (PubChem CID 104543317) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
PubChem CID104543317
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrClO/c1-7(2)11(14)10-6-9(13)5-8-3-4-15-12(8)10/h5-7,11H,3-4H2,1-2H3
InChIKeyQTAHLPYEVMIZCS-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.32
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

5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543388
5-bromo-7-[chloro(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543463
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran (CID 104543317) is 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran is CC(C)C(Cl)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran?
The InChIKey is QTAHLPYEVMIZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-7(2)11(14)10-6-9(13)5-8-3-4-15-12(8)10/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran?
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran has a molecular weight of 289.60 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).