5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran

C14H16Br2O2 — CID 106471683

IUPAC5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(CC3COCCC3Br)c1)OCC2
InChIInChI=1S/C14H16Br2O2/c15-12-6-9-1-4-18-14(9)10(7-12)5-11-8-17-3-2-13(11)16/h6-7,11,13H,1-5,8H2
InChIKeyMWCYHOCYZLMGOF-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.73
Rot. Bonds2

About 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 106471683) has the molecular formula C14H16Br2O2 and a molecular weight of 376.09 g/mol. Its IUPAC name is 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID106471683
Molecular FormulaC14H16Br2O2
Molecular Weight376.09 g/mol
Exact Mass373.95
IUPAC Name5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(CC3COCCC3Br)c1)OCC2
InChIInChI=1S/C14H16Br2O2/c15-12-6-9-1-4-18-14(9)10(7-12)5-11-8-17-3-2-13(11)16/h6-7,11,13H,1-5,8H2
InChIKeyMWCYHOCYZLMGOF-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohexan-1-amine
CID 104702080
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-morpholin-3-ylethanone
CID 116576444
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-3-yl)methanone
CID 104541332
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropylpropan-1-amine
CID 113403380
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 105031757
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 104702750
[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]cyclopentyl]methanol
CID 104756185
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran (CID 106471683) is 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran is Brc1cc2c(c(CC3COCCC3Br)c1)OCC2.
What is the InChIKey of 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is MWCYHOCYZLMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O2/c15-12-6-9-1-4-18-14(9)10(7-12)5-11-8-17-3-2-13(11)16/h6-7,11,13H,1-5,8H2.
What are the key properties of 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 376.09 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 106471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).