1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile

C8H5F3N4O — CID 106706245

IUPAC1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)3-16-5-15-4-14-6(1-12)7(15)2-13/h4H,3,5H2
InChIKeySTTQDQIZDKSONN-UHFFFAOYSA-N
MW230.15 g/mol
LogP1.16
Rot. Bonds3

About 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile

1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile (PubChem CID 106706245) has the molecular formula C8H5F3N4O and a molecular weight of 230.15 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile
PubChem CID106706245
Molecular FormulaC8H5F3N4O
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Name1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)3-16-5-15-4-14-6(1-12)7(15)2-13/h4H,3,5H2
InChIKeySTTQDQIZDKSONN-UHFFFAOYSA-N
XLogP1.16
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile (CID 106706245) is 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(COCC(F)(F)F)c1C#N.
What is the InChIKey of 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is STTQDQIZDKSONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O/c9-8(10,11)3-16-5-15-4-14-6(1-12)7(15)2-13/h4H,3,5H2.
What are the key properties of 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile?
1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 230.15 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxymethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 106706245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).