3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid

C13H12F2O3 — CID 114359140

IUPAC3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)oc2c(F)ccc(F)c12
InChIInChI=1S/C13H12F2O3/c1-13(2,3)9-8-6(14)4-5-7(15)10(8)18-11(9)12(16)17/h4-5H,1-3H3,(H,16,17)
InChIKeyBGHLOYJDIIHQQD-UHFFFAOYSA-N
MW254.23 g/mol
LogP3.71
Rot. Bonds1

About 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid

3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid (PubChem CID 114359140) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid
PubChem CID114359140
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)oc2c(F)ccc(F)c12
InChIInChI=1S/C13H12F2O3/c1-13(2,3)9-8-6(14)4-5-7(15)10(8)18-11(9)12(16)17/h4-5H,1-3H3,(H,16,17)
InChIKeyBGHLOYJDIIHQQD-UHFFFAOYSA-N
XLogP3.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid (CID 114359140) is 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid is CC(C)(C)c1c(C(=O)O)oc2c(F)ccc(F)c12.
What is the InChIKey of 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid?
The InChIKey is BGHLOYJDIIHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-13(2,3)9-8-6(14)4-5-7(15)10(8)18-11(9)12(16)17/h4-5H,1-3H3,(H,16,17).
What are the key properties of 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid?
3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).