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

C6H6F3N3O2 — CID 83884230

IUPAC5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
SMILESNc1ncn(CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)1-12-2-11-4(10)3(12)5(13)14/h2H,1,10H2,(H,13,14)
InChIKeyRULLQFGOJJXLSU-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.73
Rot. Bonds2

About 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid

5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid (PubChem CID 83884230) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
PubChem CID83884230
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid
SMILESNc1ncn(CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)1-12-2-11-4(10)3(12)5(13)14/h2H,1,10H2,(H,13,14)
InChIKeyRULLQFGOJJXLSU-UHFFFAOYSA-N
XLogP0.73
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The IUPAC name of 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid (CID 83884230) is 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid is Nc1ncn(CC(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
The InChIKey is RULLQFGOJJXLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)1-12-2-11-4(10)3(12)5(13)14/h2H,1,10H2,(H,13,14).
What are the key properties of 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid?
5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,2,2-trifluoroethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 83884230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).