3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid

C6H5F3N2O2 — CID 83484378

IUPAC3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-11-3-10-1-4(11)5(12)13/h1,3H,2H2,(H,12,13)
InChIKeyMRJCDOWQTBIADL-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.14
Rot. Bonds2

About 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid

3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid (PubChem CID 83484378) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
PubChem CID83484378
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-11-3-10-1-4(11)5(12)13/h1,3H,2H2,(H,12,13)
InChIKeyMRJCDOWQTBIADL-UHFFFAOYSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid (CID 83484378) is 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid is O=C(O)c1cncn1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The InChIKey is MRJCDOWQTBIADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)2-11-3-10-1-4(11)5(12)13/h1,3H,2H2,(H,12,13).
What are the key properties of 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 83484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).