N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide

C10H7F3N4O — CID 162556216

IUPACN-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide
SMILESC#Cc1nc(NC(=O)C(F)(F)F)n(CC)c1C#N
InChIInChI=1S/C10H7F3N4O/c1-3-6-7(5-14)17(4-2)9(15-6)16-8(18)10(11,12)13/h1H,4H2,2H3,(H,15,16,18)
InChIKeyZRHJIKOORHNOSA-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.26
Rot. Bonds2

About N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide

N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 162556216) has the molecular formula C10H7F3N4O and a molecular weight of 256.19 g/mol. Its IUPAC name is N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide
PubChem CID162556216
Molecular FormulaC10H7F3N4O
Molecular Weight256.19 g/mol
Exact Mass256.06
IUPAC NameN-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide
SMILESC#Cc1nc(NC(=O)C(F)(F)F)n(CC)c1C#N
InChIInChI=1S/C10H7F3N4O/c1-3-6-7(5-14)17(4-2)9(15-6)16-8(18)10(11,12)13/h1H,4H2,2H3,(H,15,16,18)
InChIKeyZRHJIKOORHNOSA-UHFFFAOYSA-N
XLogP1.26
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 86794669
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112595457
N-(4,5-dicyano-1-ethylimidazol-2-yl)acetamide
CID 118945743
2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile
CID 100958669

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide (CID 162556216) is N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide is C#Cc1nc(NC(=O)C(F)(F)F)n(CC)c1C#N.
What is the InChIKey of N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is ZRHJIKOORHNOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O/c1-3-6-7(5-14)17(4-2)9(15-6)16-8(18)10(11,12)13/h1H,4H2,2H3,(H,15,16,18).
What are the key properties of N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide?
N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 256.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1-ethyl-4-ethynylimidazol-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162556216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).