3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid

C13H11FO3 — CID 164526975

IUPAC3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid
SMILESCCc1occc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H11FO3/c1-2-12-11(3-4-17-12)8-5-9(13(15)16)7-10(14)6-8/h3-7H,2H2,1H3,(H,15,16)
InChIKeySQXWSKGPIAVIPI-UHFFFAOYSA-N
MW234.23 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid

3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid (PubChem CID 164526975) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid
PubChem CID164526975
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid
SMILESCCc1occc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H11FO3/c1-2-12-11(3-4-17-12)8-5-9(13(15)16)7-10(14)6-8/h3-7H,2H2,1H3,(H,15,16)
InChIKeySQXWSKGPIAVIPI-UHFFFAOYSA-N
XLogP3.35
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid (CID 164526975) is 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid is CCc1occc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid?
The InChIKey is SQXWSKGPIAVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c1-2-12-11(3-4-17-12)8-5-9(13(15)16)7-10(14)6-8/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid?
3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylfuran-3-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164526975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).