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

C8H5F3N4O — CID 102461503

IUPAC1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile
SMILESCn1c(OCC(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C8H5F3N4O/c1-15-6(3-13)5(2-12)14-7(15)16-4-8(9,10)11/h4H2,1H3
InChIKeyMZIJCMLYFJAJAS-UHFFFAOYSA-N
MW230.15 g/mol
LogP1.10
Rot. Bonds2

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

1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile (PubChem CID 102461503) has the molecular formula C8H5F3N4O and a molecular weight of 230.15 g/mol. Its IUPAC name is 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile
PubChem CID102461503
Molecular FormulaC8H5F3N4O
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Name1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile
SMILESCn1c(OCC(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C8H5F3N4O/c1-15-6(3-13)5(2-12)14-7(15)16-4-8(9,10)11/h4H2,1H3
InChIKeyMZIJCMLYFJAJAS-UHFFFAOYSA-N
XLogP1.10
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Fluoro-1-methylimidazole-4,5-dicarbonitrile
CID 10773133
1-(2-Bromoethoxymethyl)imidazole-4,5-dicarbonitrile
CID 3006671
2-(Difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
CID 138985010
1-Methyl-5-(trifluoromethyl)imidazole-4-carbonitrile
CID 164686208
N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
1-Methyl-2-(trifluoromethyl)imidazole-4,5-dicarbonitrile
CID 123820604
2-Chloro-1-(difluoromethyl)imidazole-4,5-dicarbonitrile
CID 141267430
2-Methyl-1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 143165200
2-(Dimethylamino)-1-methylimidazole-4,5-dicarbonitrile
CID 102170058
3,5-Dimethyl-2-(trifluoromethyl)imidazole-4-carbonitrile
CID 82404833
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile
CID 86802219
1-(2,2,2-Trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile
CID 106706245

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile (CID 102461503) is 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile is Cn1c(OCC(F)(F)F)nc(C#N)c1C#N.
What is the InChIKey of 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile?
The InChIKey is MZIJCMLYFJAJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O/c1-15-6(3-13)5(2-12)14-7(15)16-4-8(9,10)11/h4H2,1H3.
What are the key properties of 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile?
1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile has a molecular weight of 230.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 102461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).