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

C16H22BrClO — CID 104543327

IUPAC5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
SMILESCCCCCCCC(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3
InChIKeyNVAFNJIINSYOMY-UHFFFAOYSA-N
MW345.71 g/mol
LogP6.02
Rot. Bonds7

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

5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran (PubChem CID 104543327) has the molecular formula C16H22BrClO and a molecular weight of 345.71 g/mol. Its IUPAC name is 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
PubChem CID104543327
Molecular FormulaC16H22BrClO
Molecular Weight345.71 g/mol
Exact Mass344.05
IUPAC Name5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
SMILESCCCCCCCC(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3
InChIKeyNVAFNJIINSYOMY-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylpentan-1-amine
CID 104541692
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
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
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-2-amine
CID 105031744
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
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
CID 104545544
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran (CID 104543327) is 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran is CCCCCCCC(Cl)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran?
The InChIKey is NVAFNJIINSYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(18)14-11-13(17)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3.
What are the key properties of 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran?
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran has a molecular weight of 345.71 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).