3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid

C13H12F2N2O2 — CID 116789774

IUPAC3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-9-16-7-11(12(18)19)17(9)8-13(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyMMJCJUVCWYGNEO-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.68
Rot. Bonds4

About 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid

3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 116789774) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid
PubChem CID116789774
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-9-16-7-11(12(18)19)17(9)8-13(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyMMJCJUVCWYGNEO-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid (CID 116789774) is 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1CC(F)(F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is MMJCJUVCWYGNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-9-16-7-11(12(18)19)17(9)8-13(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid?
3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 116789774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).