methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C9H12F3N3O2 — CID 66118172

IUPACmethyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cncn1C
InChIInChI=1S/C9H12F3N3O2/c1-15-5-13-3-6(15)7(8(16)17-2)14-4-9(10,11)12/h3,5,7,14H,4H2,1-2H3
InChIKeyNKNPJAAEXNKGOY-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 66118172) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID66118172
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cncn1C
InChIInChI=1S/C9H12F3N3O2/c1-15-5-13-3-6(15)7(8(16)17-2)14-4-9(10,11)12/h3,5,7,14H,4H2,1-2H3
InChIKeyNKNPJAAEXNKGOY-UHFFFAOYSA-N
XLogP0.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate 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 methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 66118172) is methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1cncn1C.
What is the InChIKey of methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is NKNPJAAEXNKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-15-5-13-3-6(15)7(8(16)17-2)14-4-9(10,11)12/h3,5,7,14H,4H2,1-2H3.
What are the key properties of methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 251.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 66118172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).