4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

C9H9FO3 — CID 83853763

IUPAC4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1C(F)CCC2
InChIInChI=1S/C9H9FO3/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4,6H,1-3H2,(H,11,12)
InChIKeyMINFUMUCJWTXER-UHFFFAOYSA-N
MW184.17 g/mol
LogP2.32
Rot. Bonds1

About 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid (PubChem CID 83853763) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
PubChem CID83853763
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1C(F)CCC2
InChIInChI=1S/C9H9FO3/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4,6H,1-3H2,(H,11,12)
InChIKeyMINFUMUCJWTXER-UHFFFAOYSA-N
XLogP2.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid (CID 83853763) is 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2c1C(F)CCC2.
What is the InChIKey of 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The InChIKey is MINFUMUCJWTXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4,6H,1-3H2,(H,11,12).
What are the key properties of 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid has a molecular weight of 184.17 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 83853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).