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

C14H17BrO2 — CID 55144249

IUPAC5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1CCCOC1
InChIInChI=1S/C14H17BrO2/c15-14(12-2-1-5-16-8-12)10-3-4-11-7-17-9-13(11)6-10/h3-4,6,12,14H,1-2,5,7-9H2
InChIKeyBLGLADHTCBJSLB-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.58
Rot. Bonds2

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

5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 55144249) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID55144249
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1CCCOC1
InChIInChI=1S/C14H17BrO2/c15-14(12-2-1-5-16-8-12)10-3-4-11-7-17-9-13(11)6-10/h3-4,6,12,14H,1-2,5,7-9H2
InChIKeyBLGLADHTCBJSLB-UHFFFAOYSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.58
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-[bromo(cyclopentyl)methyl]-1,3-dihydro-2-benzofuran
CID 63020800
5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019928
3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
CID 63438633
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran
CID 81099615
cyclooctyl(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 65018267
cyclooctyl(1,3-dihydro-2-benzofuran-5-yl)methanol
CID 65023088
oxan-3-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanol
CID 63015264
3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane
CID 66258827
6-[bromo(cyclopentyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439571
3-[bromo-(2,4-difluorophenyl)methyl]oxane
CID 63013323
5-(1-chloro-2-cyclopentylethyl)-1,3-dihydro-2-benzofuran
CID 63019567

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran (CID 55144249) is 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran is BrC(c1ccc2c(c1)COC2)C1CCCOC1.
What is the InChIKey of 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is BLGLADHTCBJSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c15-14(12-2-1-5-16-8-12)10-3-4-11-7-17-9-13(11)6-10/h3-4,6,12,14H,1-2,5,7-9H2.
What are the key properties of 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 297.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 55144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).