5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran

C15H21BrO — CID 18699187

IUPAC5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran
SMILESCc1c(Br)cc2c(c1C(C)(C)C)OCC2(C)C
InChIInChI=1S/C15H21BrO/c1-9-11(16)7-10-13(12(9)14(2,3)4)17-8-15(10,5)6/h7H,8H2,1-6H3
InChIKeyPJNHSDLAZHJIEA-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.73
Rot. Bonds

About 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran

5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran (PubChem CID 18699187) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran
PubChem CID18699187
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran
SMILESCc1c(Br)cc2c(c1C(C)(C)C)OCC2(C)C
InChIInChI=1S/C15H21BrO/c1-9-11(16)7-10-13(12(9)14(2,3)4)17-8-15(10,5)6/h7H,8H2,1-6H3
InChIKeyPJNHSDLAZHJIEA-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran?
The IUPAC name of 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran (CID 18699187) is 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran?
The canonical SMILES for 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran is Cc1c(Br)cc2c(c1C(C)(C)C)OCC2(C)C.
What is the InChIKey of 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran?
The InChIKey is PJNHSDLAZHJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-9-11(16)7-10-13(12(9)14(2,3)4)17-8-15(10,5)6/h7H,8H2,1-6H3.
What are the key properties of 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran?
5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran has a molecular weight of 297.24 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-tert-butyl-3,3,6-trimethyl-2H-1-benzofuran is sourced from PubChem (CID 18699187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).