5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran

C15H20BrClO — CID 113403617

IUPAC5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)C(Cc1cc(Br)cc2c1OCC2)C(C)Cl
InChIInChI=1S/C15H20BrClO/c1-9(2)14(10(3)17)8-12-7-13(16)6-11-4-5-18-15(11)12/h6-7,9-10,14H,4-5,8H2,1-3H3
InChIKeyRNARGAGQDLUTCF-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.83
Rot. Bonds4

About 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran (PubChem CID 113403617) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
PubChem CID113403617
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)C(Cc1cc(Br)cc2c1OCC2)C(C)Cl
InChIInChI=1S/C15H20BrClO/c1-9(2)14(10(3)17)8-12-7-13(16)6-11-4-5-18-15(11)12/h6-7,9-10,14H,4-5,8H2,1-3H3
InChIKeyRNARGAGQDLUTCF-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.83
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-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
[1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4,5,5-trimethylhexan-2-yl]hydrazine
CID 105332536
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
[1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methoxy-4-methylpentan-2-yl]hydrazine
CID 105272266
1-(3-bromo-5-chlorophenyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 107947763
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115830884
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-methylphenyl)ethyl]hydrazine
CID 105194509
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran (CID 113403617) is 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran is CC(C)C(Cc1cc(Br)cc2c1OCC2)C(C)Cl.
What is the InChIKey of 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran?
The InChIKey is RNARGAGQDLUTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-9(2)14(10(3)17)8-12-7-13(16)6-11-4-5-18-15(11)12/h6-7,9-10,14H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran has a molecular weight of 331.68 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 113403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).