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

C16H22BrClO — CID 104543944

IUPAC7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCCCCCCC(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(17)14-11-13(18)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3
InChIKeyRUVDUWGGYUQRDM-UHFFFAOYSA-N
MW345.71 g/mol
LogP6.07
Rot. Bonds7

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

7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543944) has the molecular formula C16H22BrClO and a molecular weight of 345.71 g/mol. Its IUPAC name is 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543944
Molecular FormulaC16H22BrClO
Molecular Weight345.71 g/mol
Exact Mass344.05
IUPAC Name7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCCCCCCC(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(17)14-11-13(18)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3
InChIKeyRUVDUWGGYUQRDM-UHFFFAOYSA-N
XLogP6.07
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 ≤ 56.07
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

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
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
7-[1-bromo-3-(oxolan-2-yl)propyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544096
7-(1-bromo-2-cyclobutylethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 103166034
7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544050
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
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-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran (CID 104543944) is 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran is CCCCCCCC(Br)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is RUVDUWGGYUQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO/c1-2-3-4-5-6-7-15(17)14-11-13(18)10-12-8-9-19-16(12)14/h10-11,15H,2-9H2,1H3.
What are the key properties of 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran?
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 345.71 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).