3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid

C13H13FN2O2 — CID 82296233

IUPAC3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8-12(13(17)18)16(9(2)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVIIICHSUWWVFIQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.39
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid

3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid (PubChem CID 82296233) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
PubChem CID82296233
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8-12(13(17)18)16(9(2)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVIIICHSUWWVFIQ-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 95482065
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225317
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]benzamide
CID 1456531
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82291025
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62745063
1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylic acid
CID 142731680
1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
CID 139467477

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid (CID 82296233) is 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid is Cc1nc(C)n(Cc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The InChIKey is VIIICHSUWWVFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-12(13(17)18)16(9(2)15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid?
3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid is sourced from PubChem (CID 82296233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).