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

C19H23BrO — CID 81099615

IUPAC5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23BrO/c20-19(13-1-2-14-9-21-10-17(14)8-13)18-15-4-11-3-12(6-15)7-16(18)5-11/h1-2,8,11-12,15-16,18-19H,3-7,9-10H2
InChIKeyAIRINIZUAPJDHH-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.23
Rot. Bonds2

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

5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 81099615) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran
PubChem CID81099615
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23BrO/c20-19(13-1-2-14-9-21-10-17(14)8-13)18-15-4-11-3-12(6-15)7-16(18)5-11/h1-2,8,11-12,15-16,18-19H,3-7,9-10H2
InChIKeyAIRINIZUAPJDHH-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran (CID 81099615) is 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran is BrC(c1ccc2c(c1)COC2)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is AIRINIZUAPJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c20-19(13-1-2-14-9-21-10-17(14)8-13)18-15-4-11-3-12(6-15)7-16(18)5-11/h1-2,8,11-12,15-16,18-19H,3-7,9-10H2.
What are the key properties of 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran?
5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 347.30 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-adamantyl(bromo)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 81099615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).