methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

C6H7F3N2O2 — CID 71756649

IUPACmethyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(C(F)(F)F)N1
InChIInChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyPTUIMTZXWBUAOK-UHFFFAOYSA-N
MW196.13 g/mol
LogP0.09
Rot. Bonds1

About methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 71756649) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID71756649
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Namemethyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=C(C(F)(F)F)N1
InChIInChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyPTUIMTZXWBUAOK-UHFFFAOYSA-N
XLogP0.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-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 methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (CID 71756649) is methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is COC(=O)C1CN=C(C(F)(F)F)N1.
What is the InChIKey of methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is PTUIMTZXWBUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11).
What are the key properties of methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 196.13 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 71756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).