2-benzyl-4-(bromomethyl)furan

C12H11BrO — CID 14346725

IUPAC2-benzyl-4-(bromomethyl)furan
SMILESBrCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C12H11BrO/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
InChIKeyCUGRONDTFFPKOA-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.77
Rot. Bonds3

About 2-benzyl-4-(bromomethyl)furan

2-benzyl-4-(bromomethyl)furan (PubChem CID 14346725) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-benzyl-4-(bromomethyl)furan.

Molecular Properties

Compound Name2-benzyl-4-(bromomethyl)furan
PubChem CID14346725
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name2-benzyl-4-(bromomethyl)furan
SMILESBrCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C12H11BrO/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
InChIKeyCUGRONDTFFPKOA-UHFFFAOYSA-N
XLogP3.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.77
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 2-benzyl-4-(bromomethyl)furan?
The IUPAC name of 2-benzyl-4-(bromomethyl)furan (CID 14346725) is 2-benzyl-4-(bromomethyl)furan.
What is the SMILES notation for 2-benzyl-4-(bromomethyl)furan?
The canonical SMILES for 2-benzyl-4-(bromomethyl)furan is BrCc1coc(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-4-(bromomethyl)furan?
The InChIKey is CUGRONDTFFPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2.
What are the key properties of 2-benzyl-4-(bromomethyl)furan?
2-benzyl-4-(bromomethyl)furan has a molecular weight of 251.12 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(bromomethyl)furan is sourced from PubChem (CID 14346725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).