3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid

C12H11FN2O2 — CID 19031472

IUPAC3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)c1cnc[nH]1
InChIInChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)5-10(12(16)17)11-6-14-7-15-11/h1-4,6-7,10H,5H2,(H,14,15)(H,16,17)
InChIKeyXKCWZHCLOOZHQE-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.96
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid

3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19031472) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid
PubChem CID19031472
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)c1cnc[nH]1
InChIInChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)5-10(12(16)17)11-6-14-7-15-11/h1-4,6-7,10H,5H2,(H,14,15)(H,16,17)
InChIKeyXKCWZHCLOOZHQE-UHFFFAOYSA-N
XLogP1.96
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid (CID 19031472) is 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)c1cnc[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XKCWZHCLOOZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)5-10(12(16)17)11-6-14-7-15-11/h1-4,6-7,10H,5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid?
3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 234.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).