3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid

C12H10F2N2O2 — CID 105404263

IUPAC3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N2O2/c1-7-15-5-11(12(17)18)16(7)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyTUIMLJRVQIUNJK-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.22
Rot. Bonds3

About 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 105404263) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID105404263
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N2O2/c1-7-15-5-11(12(17)18)16(7)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyTUIMLJRVQIUNJK-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid (CID 105404263) is 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is TUIMLJRVQIUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-7-15-5-11(12(17)18)16(7)6-8-2-9(13)4-10(14)3-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 105404263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).