2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid

C12H11FN2O2 — CID 62648635

IUPAC2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid
SMILESCCc1nccn1-c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-2-10-14-6-7-15(10)11-8(12(16)17)4-3-5-9(11)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyFVDDIIOXATXEFG-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.27
Rot. Bonds3

About 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid

2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid (PubChem CID 62648635) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid
PubChem CID62648635
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid
SMILESCCc1nccn1-c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-2-10-14-6-7-15(10)11-8(12(16)17)4-3-5-9(11)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyFVDDIIOXATXEFG-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid (CID 62648635) is 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid is CCc1nccn1-c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is FVDDIIOXATXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-10-14-6-7-15(10)11-8(12(16)17)4-3-5-9(11)13/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid?
2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 62648635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).