5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

C14H15FN2O2 — CID 63292868

IUPAC5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-10-3-4-11(15)7-12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyLZPHLFNKPCIJSD-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.89
Rot. Bonds4

About 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 63292868) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID63292868
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-10-3-4-11(15)7-12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyLZPHLFNKPCIJSD-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (CID 63292868) is 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is CC(C)c1nccn1Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is LZPHLFNKPCIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9(2)13-16-5-6-17(13)8-10-3-4-11(15)7-12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63292868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).