3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol

C14H15BrO2 — CID 81416439

IUPAC3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H15BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10,13,16H,7H2,1-2H3
InChIKeyKPKJWNBPPVESGK-UHFFFAOYSA-N
MW295.18 g/mol
LogP4.07
Rot. Bonds1

About 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol

3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol (PubChem CID 81416439) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol
PubChem CID81416439
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H15BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10,13,16H,7H2,1-2H3
InChIKeyKPKJWNBPPVESGK-UHFFFAOYSA-N
XLogP4.07
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol (CID 81416439) is 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is KPKJWNBPPVESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10,13,16H,7H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol?
3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 295.18 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 81416439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).