1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid

C11H14F3N3O4 — CID 107496731

IUPAC1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-9(18)15-2-3-17-5-8(10(19)20)16-7-17/h5,7H,1-4,6H2,(H,15,18)(H,19,20)
InChIKeyINHGREXRHYVUMC-UHFFFAOYSA-N
MW309.24 g/mol
LogP0.67
Rot. Bonds8

About 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496731) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496731
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-9(18)15-2-3-17-5-8(10(19)20)16-7-17/h5,7H,1-4,6H2,(H,15,18)(H,19,20)
InChIKeyINHGREXRHYVUMC-UHFFFAOYSA-N
XLogP0.67
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid (CID 107496731) is 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid is O=C(CCOCC(F)(F)F)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is INHGREXRHYVUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c12-11(13,14)6-21-4-1-9(18)15-2-3-17-5-8(10(19)20)16-7-17/h5,7H,1-4,6H2,(H,15,18)(H,19,20).
What are the key properties of 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 309.24 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).