1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid

C11H9FN2O2 — CID 23445046

IUPAC1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid
SMILESCc1cc(-n2cnc(C(=O)O)c2)ccc1F
InChIInChI=1S/C11H9FN2O2/c1-7-4-8(2-3-9(7)12)14-5-10(11(15)16)13-6-14/h2-6H,1H3,(H,15,16)
InChIKeyHWTRGBLMLITTIF-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.02
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid

1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid (PubChem CID 23445046) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid
PubChem CID23445046
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid
SMILESCc1cc(-n2cnc(C(=O)O)c2)ccc1F
InChIInChI=1S/C11H9FN2O2/c1-7-4-8(2-3-9(7)12)14-5-10(11(15)16)13-6-14/h2-6H,1H3,(H,15,16)
InChIKeyHWTRGBLMLITTIF-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Etomidate
CID 667484
Ethnor
CID 36339
Methyl 3-(1-phenylethyl)imidazole-4-carboxylate;hydrochloride
CID 118264
Metomidate
CID 21474
1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-, ethyl ester
CID 6338045
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
2-phenyl-1H-imidazole-4-carboxylic acid
CID 2738139
Iodometomidate i-123, R-
CID 11660398
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
5-Methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
CID 84015978
1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, 1-methylethyl ester
CID 12408743
N-(2-fluoro-5-methylphenyl)-3-phenylimidazole-4-carboxamide
CID 8002584

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid (CID 23445046) is 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid is Cc1cc(-n2cnc(C(=O)O)c2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid?
The InChIKey is HWTRGBLMLITTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-7-4-8(2-3-9(7)12)14-5-10(11(15)16)13-6-14/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid?
1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid has a molecular weight of 220.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 23445046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).