1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C9H11F3N4O3 — CID 107496758

IUPAC1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)4-14-8(19)13-1-2-16-3-6(7(17)18)15-5-16/h3,5H,1-2,4H2,(H,17,18)(H2,13,14,19)
InChIKeyHJZVFBXESOLJFO-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.44
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496758) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496758
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c10-9(11,12)4-14-8(19)13-1-2-16-3-6(7(17)18)15-5-16/h3,5H,1-2,4H2,(H,17,18)(H2,13,14,19)
InChIKeyHJZVFBXESOLJFO-UHFFFAOYSA-N
XLogP0.44
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107496758) is 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is HJZVFBXESOLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c10-9(11,12)4-14-8(19)13-1-2-16-3-6(7(17)18)15-5-16/h3,5H,1-2,4H2,(H,17,18)(H2,13,14,19).
What are the key properties of 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).