(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate

C11H13F3N2O3 — CID 87720054

IUPAC(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate
SMILESCC(C)(C)Cn1cnc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-10(2,3)5-16-4-7(15-6-16)8(17)19-9(18)11(12,13)14/h4,6H,5H2,1-3H3
InChIKeyRCFPYFVWTZYCTI-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.17
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate

(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate (PubChem CID 87720054) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate
PubChem CID87720054
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate
SMILESCC(C)(C)Cn1cnc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-10(2,3)5-16-4-7(15-6-16)8(17)19-9(18)11(12,13)14/h4,6H,5H2,1-3H3
InChIKeyRCFPYFVWTZYCTI-UHFFFAOYSA-N
XLogP2.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate (CID 87720054) is (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate is CC(C)(C)Cn1cnc(C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The InChIKey is RCFPYFVWTZYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-10(2,3)5-16-4-7(15-6-16)8(17)19-9(18)11(12,13)14/h4,6H,5H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-(2,2-dimethylpropyl)imidazole-4-carboxylate is sourced from PubChem (CID 87720054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).