5-tert-butyl-2-(chloromethyl)-1-benzofuran

C13H15ClO — CID 46398310

IUPAC5-tert-butyl-2-(chloromethyl)-1-benzofuran
SMILESCC(C)(C)c1ccc2oc(CCl)cc2c1
InChIInChI=1S/C13H15ClO/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8H2,1-3H3
InChIKeyXELYQNYGSKZKTA-UHFFFAOYSA-N
MW222.72 g/mol
LogP4.47
Rot. Bonds1

About 5-tert-butyl-2-(chloromethyl)-1-benzofuran

5-tert-butyl-2-(chloromethyl)-1-benzofuran (PubChem CID 46398310) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 5-tert-butyl-2-(chloromethyl)-1-benzofuran.

Molecular Properties

Compound Name5-tert-butyl-2-(chloromethyl)-1-benzofuran
PubChem CID46398310
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name5-tert-butyl-2-(chloromethyl)-1-benzofuran
SMILESCC(C)(C)c1ccc2oc(CCl)cc2c1
InChIInChI=1S/C13H15ClO/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8H2,1-3H3
InChIKeyXELYQNYGSKZKTA-UHFFFAOYSA-N
XLogP4.47
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 54.47
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-tert-butyl-2-(chloromethyl)-1-benzofuran?
The IUPAC name of 5-tert-butyl-2-(chloromethyl)-1-benzofuran (CID 46398310) is 5-tert-butyl-2-(chloromethyl)-1-benzofuran.
What is the SMILES notation for 5-tert-butyl-2-(chloromethyl)-1-benzofuran?
The canonical SMILES for 5-tert-butyl-2-(chloromethyl)-1-benzofuran is CC(C)(C)c1ccc2oc(CCl)cc2c1.
What is the InChIKey of 5-tert-butyl-2-(chloromethyl)-1-benzofuran?
The InChIKey is XELYQNYGSKZKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-13(2,3)10-4-5-12-9(6-10)7-11(8-14)15-12/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(chloromethyl)-1-benzofuran?
5-tert-butyl-2-(chloromethyl)-1-benzofuran has a molecular weight of 222.72 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(chloromethyl)-1-benzofuran is sourced from PubChem (CID 46398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).