7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

C14H16BrClO2 — CID 104543959

IUPAC7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)C3CCCCO3)c1)OCC2
InChIInChI=1S/C14H16BrClO2/c15-13(12-3-1-2-5-17-12)11-8-10(16)7-9-4-6-18-14(9)11/h7-8,12-13H,1-6H2
InChIKeyVQQYZSPWWQODNF-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.28
Rot. Bonds2

About 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543959) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543959
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)C3CCCCO3)c1)OCC2
InChIInChI=1S/C14H16BrClO2/c15-13(12-3-1-2-5-17-12)11-8-10(16)7-9-4-6-18-14(9)11/h7-8,12-13H,1-6H2
InChIKeyVQQYZSPWWQODNF-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(oxan-2-yl)methanamine
CID 113425437
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
7-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425278
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(oxan-2-yl)ethanol
CID 115830818
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-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543957
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(oxolan-2-yl)ethanol
CID 104543084
5-bromo-7-[bromo(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543668
7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425259
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990

Frequently Asked Questions

What is the IUPAC name of 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104543959) is 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is Clc1cc2c(c(C(Br)C3CCCCO3)c1)OCC2.
What is the InChIKey of 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is VQQYZSPWWQODNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/c15-13(12-3-1-2-5-17-12)11-8-10(16)7-9-4-6-18-14(9)11/h7-8,12-13H,1-6H2.
What are the key properties of 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 331.64 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).