3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid

C13H13FN2O2 — CID 116834166

IUPAC3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid
SMILESCc1cc(C(CC(=O)O)c2ncc[nH]2)ccc1F
InChIInChI=1S/C13H13FN2O2/c1-8-6-9(2-3-11(8)14)10(7-12(17)18)13-15-4-5-16-13/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyHNYVHKIZSHVDBO-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.46
Rot. Bonds4

About 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid

3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid (PubChem CID 116834166) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid
PubChem CID116834166
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid
SMILESCc1cc(C(CC(=O)O)c2ncc[nH]2)ccc1F
InChIInChI=1S/C13H13FN2O2/c1-8-6-9(2-3-11(8)14)10(7-12(17)18)13-15-4-5-16-13/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyHNYVHKIZSHVDBO-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid (CID 116834166) is 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid is Cc1cc(C(CC(=O)O)c2ncc[nH]2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid?
The InChIKey is HNYVHKIZSHVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-6-9(2-3-11(8)14)10(7-12(17)18)13-15-4-5-16-13/h2-6,10H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid?
3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-3-(1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 116834166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).