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

C14H18BrClO — CID 104544057

IUPAC7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCCC(C)C(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H18BrClO/c1-3-4-9(2)13(15)12-8-11(16)7-10-5-6-17-14(10)12/h7-9,13H,3-6H2,1-2H3
InChIKeyLRIBQEXZQODBQM-UHFFFAOYSA-N
MW317.65 g/mol
LogP5.15
Rot. Bonds4

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

7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104544057) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104544057
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCCC(C)C(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H18BrClO/c1-3-4-9(2)13(15)12-8-11(16)7-10-5-6-17-14(10)12/h7-9,13H,3-6H2,1-2H3
InChIKeyLRIBQEXZQODBQM-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-methyl-N-propylpentan-1-amine
CID 104545712
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543945
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)-N-ethyl-2-methylpropan-1-amine
CID 113425467
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425259
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylnonan-1-amine
CID 104545544
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran (CID 104544057) is 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran is CCCC(C)C(Br)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is LRIBQEXZQODBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-3-4-9(2)13(15)12-8-11(16)7-10-5-6-17-14(10)12/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran?
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 317.65 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).