3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid

C13H13FN2O2 — CID 116878816

IUPAC3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C13H13FN2O2/c1-8(6-12(17)18)13-15-7-11(16-13)9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyROCZHDZTZUMHJI-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.79
Rot. Bonds4

About 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid

3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid (PubChem CID 116878816) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
PubChem CID116878816
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C13H13FN2O2/c1-8(6-12(17)18)13-15-7-11(16-13)9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyROCZHDZTZUMHJI-UHFFFAOYSA-N
XLogP2.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid (CID 116878816) is 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid is CC(CC(=O)O)c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid?
The InChIKey is ROCZHDZTZUMHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(6-12(17)18)13-15-7-11(16-13)9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid?
3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 116878816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).