N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide

C9H6F3N5O — CID 59194497

IUPACN-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCCn1c(NC(=O)C(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C9H6F3N5O/c1-2-17-6(4-14)5(3-13)15-8(17)16-7(18)9(10,11)12/h2H2,1H3,(H,15,16,18)
InChIKeyKKFCQMYCPJSCNI-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.15
Rot. Bonds2

About N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide

N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 59194497) has the molecular formula C9H6F3N5O and a molecular weight of 257.17 g/mol. Its IUPAC name is N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
PubChem CID59194497
Molecular FormulaC9H6F3N5O
Molecular Weight257.17 g/mol
Exact Mass257.05
IUPAC NameN-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCCn1c(NC(=O)C(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C9H6F3N5O/c1-2-17-6(4-14)5(3-13)15-8(17)16-7(18)9(10,11)12/h2H2,1H3,(H,15,16,18)
InChIKeyKKFCQMYCPJSCNI-UHFFFAOYSA-N
XLogP1.15
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile
CID 90769850
2-Methyl-1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 143165200
1-Acetyl-1H-imidazole-4,5-dicarbonitrile
CID 45086192
N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 86794669
2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86794681
2-(4,5-dicyanoimidazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 86794691
1-Methyl-2-(2,2,2-trifluoroethoxy)imidazole-4,5-dicarbonitrile
CID 102461503
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112595457
2-Amino-1-(3-fluoropropyl)imidazole-4,5-dicarbonitrile
CID 131176703
N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 162556216
2-(2-amino-4,5-dicyanoimidazol-1-yl)-N-butan-2-ylacetamide
CID 42947739
N-(5-cyano-1,2-dimethylimidazol-4-yl)acetamide
CID 13439212

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide (CID 59194497) is N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide is CCn1c(NC(=O)C(F)(F)F)nc(C#N)c1C#N.
What is the InChIKey of N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is KKFCQMYCPJSCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O/c1-2-17-6(4-14)5(3-13)15-8(17)16-7(18)9(10,11)12/h2H2,1H3,(H,15,16,18).
What are the key properties of N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide?
N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 257.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59194497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).