3-bromo-2-octyl-1-benzofuran

C16H21BrO — CID 102256130

IUPAC3-bromo-2-octyl-1-benzofuran
SMILESCCCCCCCCc1oc2ccccc2c1Br
InChIInChI=1S/C16H21BrO/c1-2-3-4-5-6-7-12-15-16(17)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3
InChIKeyLUADNKJMNGRKGB-UHFFFAOYSA-N
MW309.25 g/mol
LogP6.10
Rot. Bonds7

About 3-bromo-2-octyl-1-benzofuran

3-bromo-2-octyl-1-benzofuran (PubChem CID 102256130) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-bromo-2-octyl-1-benzofuran.

Molecular Properties

Compound Name3-bromo-2-octyl-1-benzofuran
PubChem CID102256130
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name3-bromo-2-octyl-1-benzofuran
SMILESCCCCCCCCc1oc2ccccc2c1Br
InChIInChI=1S/C16H21BrO/c1-2-3-4-5-6-7-12-15-16(17)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3
InChIKeyLUADNKJMNGRKGB-UHFFFAOYSA-N
XLogP6.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-octyl-1-benzofuran?
The IUPAC name of 3-bromo-2-octyl-1-benzofuran (CID 102256130) is 3-bromo-2-octyl-1-benzofuran.
What is the SMILES notation for 3-bromo-2-octyl-1-benzofuran?
The canonical SMILES for 3-bromo-2-octyl-1-benzofuran is CCCCCCCCc1oc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-octyl-1-benzofuran?
The InChIKey is LUADNKJMNGRKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-2-3-4-5-6-7-12-15-16(17)13-10-8-9-11-14(13)18-15/h8-11H,2-7,12H2,1H3.
What are the key properties of 3-bromo-2-octyl-1-benzofuran?
3-bromo-2-octyl-1-benzofuran has a molecular weight of 309.25 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-octyl-1-benzofuran is sourced from PubChem (CID 102256130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).