4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole

C9H13F3N2O — CID 115624803

IUPAC4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole
SMILESCc1ncn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-7-8(2)14(6-13-7)3-4-15-5-9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyVPNKZHCLQJBPIX-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.08
Rot. Bonds4

About 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole

4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole (PubChem CID 115624803) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole.

Molecular Properties

Compound Name4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole
PubChem CID115624803
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole
SMILESCc1ncn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-7-8(2)14(6-13-7)3-4-15-5-9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyVPNKZHCLQJBPIX-UHFFFAOYSA-N
XLogP2.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole?
The IUPAC name of 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole (CID 115624803) is 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole.
What is the SMILES notation for 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole?
The canonical SMILES for 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole is Cc1ncn(CCOCC(F)(F)F)c1C.
What is the InChIKey of 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole?
The InChIKey is VPNKZHCLQJBPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7-8(2)14(6-13-7)3-4-15-5-9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole?
4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole has a molecular weight of 222.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole is sourced from PubChem (CID 115624803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).