3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid

C13H13FN2O2 — CID 63073058

IUPAC3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid
SMILESCCc1nccn1Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-7-9(13(17)18)3-4-11(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyXFQQYNFGFQAYGK-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.33
Rot. Bonds4

About 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid

3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid (PubChem CID 63073058) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid
PubChem CID63073058
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid
SMILESCCc1nccn1Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-7-9(13(17)18)3-4-11(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyXFQQYNFGFQAYGK-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid (CID 63073058) is 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid is CCc1nccn1Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid?
The InChIKey is XFQQYNFGFQAYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-12-15-5-6-16(12)8-10-7-9(13(17)18)3-4-11(10)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid?
3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimidazol-1-yl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63073058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).