2-fluoro-6-(oxan-4-yloxy)benzoic acid

C12H13FO4 — CID 79511239

IUPAC2-fluoro-6-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1c(F)cccc1OC1CCOCC1
InChIInChI=1S/C12H13FO4/c13-9-2-1-3-10(11(9)12(14)15)17-8-4-6-16-7-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyXCZOUMZTTTVNHY-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.08
Rot. Bonds3

About 2-fluoro-6-(oxan-4-yloxy)benzoic acid

2-fluoro-6-(oxan-4-yloxy)benzoic acid (PubChem CID 79511239) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-fluoro-6-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(oxan-4-yloxy)benzoic acid
PubChem CID79511239
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name2-fluoro-6-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1c(F)cccc1OC1CCOCC1
InChIInChI=1S/C12H13FO4/c13-9-2-1-3-10(11(9)12(14)15)17-8-4-6-16-7-5-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyXCZOUMZTTTVNHY-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 2-fluoro-6-(oxan-4-yloxy)benzoic acid (CID 79511239) is 2-fluoro-6-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-(oxan-4-yloxy)benzoic acid is O=C(O)c1c(F)cccc1OC1CCOCC1.
What is the InChIKey of 2-fluoro-6-(oxan-4-yloxy)benzoic acid?
The InChIKey is XCZOUMZTTTVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c13-9-2-1-3-10(11(9)12(14)15)17-8-4-6-16-7-5-8/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 2-fluoro-6-(oxan-4-yloxy)benzoic acid?
2-fluoro-6-(oxan-4-yloxy)benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 79511239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).