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

C14H18BrClO — CID 104543990

IUPAC7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)CC(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H18BrClO/c1-14(2,3)8-12(15)11-7-10(16)6-9-4-5-17-13(9)11/h6-7,12H,4-5,8H2,1-3H3
InChIKeyQPPRKARPIUYPHG-UHFFFAOYSA-N
MW317.65 g/mol
LogP5.15
Rot. Bonds2

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

7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543990) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543990
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)CC(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H18BrClO/c1-14(2,3)8-12(15)11-7-10(16)6-9-4-5-17-13(9)11/h6-7,12H,4-5,8H2,1-3H3
InChIKeyQPPRKARPIUYPHG-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.65
LogP ≤ 55.15
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

7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
7-(1-bromo-2-cyclobutylethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 103166034
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544050
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoropropan-1-ol
CID 113425155
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,2,2-trimethylbutan-1-amine
CID 113425464
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
7-[1-bromo-3-(oxolan-2-yl)propyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544096
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,2-difluoroethanol
CID 104632781
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran (CID 104543990) is 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran is CC(C)(C)CC(Br)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is QPPRKARPIUYPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-14(2,3)8-12(15)11-7-10(16)6-9-4-5-17-13(9)11/h6-7,12H,4-5,8H2,1-3H3.
What are the key properties of 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 317.65 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).