5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran

C14H19BrO — CID 18699197

IUPAC5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran
SMILESCc1c(Br)cc2c(c1C(C)C)OCC2(C)C
InChIInChI=1S/C14H19BrO/c1-8(2)12-9(3)11(15)6-10-13(12)16-7-14(10,4)5/h6,8H,7H2,1-5H3
InChIKeyRYBUXMJBHHBSMI-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.55
Rot. Bonds1

About 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran

5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran (PubChem CID 18699197) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran.

Molecular Properties

Compound Name5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran
PubChem CID18699197
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran
SMILESCc1c(Br)cc2c(c1C(C)C)OCC2(C)C
InChIInChI=1S/C14H19BrO/c1-8(2)12-9(3)11(15)6-10-13(12)16-7-14(10,4)5/h6,8H,7H2,1-5H3
InChIKeyRYBUXMJBHHBSMI-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran?
The IUPAC name of 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran (CID 18699197) is 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran.
What is the SMILES notation for 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran?
The canonical SMILES for 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran is Cc1c(Br)cc2c(c1C(C)C)OCC2(C)C.
What is the InChIKey of 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran?
The InChIKey is RYBUXMJBHHBSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-8(2)12-9(3)11(15)6-10-13(12)16-7-14(10,4)5/h6,8H,7H2,1-5H3.
What are the key properties of 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran?
5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran has a molecular weight of 283.21 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3,6-trimethyl-7-propan-2-yl-2H-1-benzofuran is sourced from PubChem (CID 18699197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).