6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid

C11H11FO3 — CID 123948418

IUPAC6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
SMILESCC1(C)Cc2c(cc(F)cc2C(=O)O)O1
InChIInChI=1S/C11H11FO3/c1-11(2)5-8-7(10(13)14)3-6(12)4-9(8)15-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyZPUVHTBIHUEWNR-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.24
Rot. Bonds1

About 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid

6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid (PubChem CID 123948418) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
PubChem CID123948418
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
SMILESCC1(C)Cc2c(cc(F)cc2C(=O)O)O1
InChIInChI=1S/C11H11FO3/c1-11(2)5-8-7(10(13)14)3-6(12)4-9(8)15-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyZPUVHTBIHUEWNR-UHFFFAOYSA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The IUPAC name of 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid (CID 123948418) is 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid is CC1(C)Cc2c(cc(F)cc2C(=O)O)O1.
What is the InChIKey of 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The InChIKey is ZPUVHTBIHUEWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-11(2)5-8-7(10(13)14)3-6(12)4-9(8)15-11/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid has a molecular weight of 210.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 123948418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).