4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one

C₉H₁₃F₃N₂O₂ — CID 106953434

About 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one

4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one (PubChem CID 106953434) has the molecular formula C₉H₁₃F₃N₂O₂ and a molecular weight of 238.21 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one.

Molecular Properties

• Compound Name: 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one
• PubChem CID: 106953434
• Molecular Formula: C₉H₁₃F₃N₂O₂
• Molecular Weight: 238.21 g/mol
• Exact Mass: 238.09
• IUPAC Name: 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one
• SMILES: CC1(C)N=C(CCOCC(F)(F)F)NC1=O
• InChI: InChI=1S/C9H13F3N2O2/c1-8(2)7(15)13-6(14-8)3-4-16-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14,15)
• InChIKey: VKGRMPVAURHTIL-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.21
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one?

The IUPAC name of 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one (CID 106953434) is 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one.

What is the SMILES notation for 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one?

The canonical SMILES for 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one is CC1(C)N=C(CCOCC(F)(F)F)NC1=O.

What is the InChIKey of 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one?

The InChIKey is VKGRMPVAURHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-8(2)7(15)13-6(14-8)3-4-16-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14,15).

What are the key properties of 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one?

4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one has a molecular weight of 238.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 106953434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106953434 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.