5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C12H11FN2O3 — CID 116520330

IUPAC5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCc1cc(C(O)c2[nH]cnc2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O3/c1-6-4-7(2-3-8(6)13)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18)
InChIKeyQXEWHSCXSRGILC-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.64
Rot. Bonds3

About 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520330) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520330
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCc1cc(C(O)c2[nH]cnc2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O3/c1-6-4-7(2-3-8(6)13)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18)
InChIKeyQXEWHSCXSRGILC-UHFFFAOYSA-N
XLogP1.64
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[hydroxy-(2,4,6-trimethylphenyl)methyl]-1H-imidazole-4-carboxylic acid
CID 116520259
5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520275
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520303
2-(4-fluoro-3-methylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 68678189
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
(4-fluoro-3-methylphenyl)-(3-methyl-2-pyridinyl)methanol
CID 62789628
(3,5-dichlorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 63899311
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
(2,5-difluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 62802735
(5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 79747556
(3,5-dibromophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 107978317

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520330) is 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is Cc1cc(C(O)c2[nH]cnc2C(=O)O)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is QXEWHSCXSRGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-6-4-7(2-3-8(6)13)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).