5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran

C15H20BrClO — CID 114212886

IUPAC5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)CCC(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrClO/c1-15(2,3)6-4-13(17)12-9-11(16)8-10-5-7-18-14(10)12/h8-9,13H,4-7H2,1-3H3
InChIKeyDNWRHAHDBKWXFM-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.49
Rot. Bonds3

About 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran

5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran (PubChem CID 114212886) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
PubChem CID114212886
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)CCC(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrClO/c1-15(2,3)6-4-13(17)12-9-11(16)8-10-5-7-18-14(10)12/h8-9,13H,4-7H2,1-3H3
InChIKeyDNWRHAHDBKWXFM-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.49
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-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474
5-bromo-7-(1-chloro-2-cyclopentylethyl)-2,3-dihydro-1-benzofuran
CID 104543397
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
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543299
5-bromo-7-[chloro(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543463
5-bromo-7-[bromo-(2,2-dimethylcyclopropyl)methyl]-2,3-dihydro-1-benzofuran
CID 107002842

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran (CID 114212886) is 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran is CC(C)(C)CCC(Cl)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
The InChIKey is DNWRHAHDBKWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-15(2,3)6-4-13(17)12-9-11(16)8-10-5-7-18-14(10)12/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran?
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran has a molecular weight of 331.68 g/mol, XLogP of 5.49, 3 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-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114212886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).