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

C8H5F3N4O — CID 112595595

IUPAC1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCOC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)16-2-1-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2
InChIKeyIWNAINVHRGGOCK-UHFFFAOYSA-N
MW230.15 g/mol
LogP1.16
Rot. Bonds3

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

1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595595) has the molecular formula C8H5F3N4O and a molecular weight of 230.15 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile
PubChem CID112595595
Molecular FormulaC8H5F3N4O
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Name1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCOC(F)(F)F)c1C#N
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)16-2-1-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2
InChIKeyIWNAINVHRGGOCK-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-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile (CID 112595595) is 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCOC(F)(F)F)c1C#N.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is IWNAINVHRGGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O/c9-8(10,11)16-2-1-15-5-14-6(3-12)7(15)4-13/h5H,1-2H2.
What are the key properties of 1-[2-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile?
1-[2-(trifluoromethoxy)ethyl]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-(trifluoromethoxy)ethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).