3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid

C12H11FN2O2 — CID 164526864

IUPAC3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
SMILESCCn1cncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-2-15-7-14-6-11(15)8-3-9(12(16)17)5-10(13)4-8/h3-7H,2H2,1H3,(H,16,17)
InChIKeyVPUAFHAABBKOBC-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.41
Rot. Bonds3

About 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid

3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid (PubChem CID 164526864) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
PubChem CID164526864
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
SMILESCCn1cncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2/c1-2-15-7-14-6-11(15)8-3-9(12(16)17)5-10(13)4-8/h3-7H,2H2,1H3,(H,16,17)
InChIKeyVPUAFHAABBKOBC-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid (CID 164526864) is 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid is CCn1cncc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid?
The InChIKey is VPUAFHAABBKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-15-7-14-6-11(15)8-3-9(12(16)17)5-10(13)4-8/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid?
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164526864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).