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

C10H9F3N4O — CID 86802219

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1CCOCC(F)(F)F
InChIInChI=1S/C10H9F3N4O/c1-7-16-8(4-14)9(5-15)17(7)2-3-18-6-10(11,12)13/h2-3,6H2,1H3
InChIKeyKMFJQLWJURJCRP-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.51
Rot. Bonds4

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

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile (PubChem CID 86802219) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile
PubChem CID86802219
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1CCOCC(F)(F)F
InChIInChI=1S/C10H9F3N4O/c1-7-16-8(4-14)9(5-15)17(7)2-3-18-6-10(11,12)13/h2-3,6H2,1H3
InChIKeyKMFJQLWJURJCRP-UHFFFAOYSA-N
XLogP1.51
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile (CID 86802219) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile is Cc1nc(C#N)c(C#N)n1CCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is KMFJQLWJURJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-7-16-8(4-14)9(5-15)17(7)2-3-18-6-10(11,12)13/h2-3,6H2,1H3.
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 258.20 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86802219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).