N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C10H8F3N5O — CID 86794669

IUPACN-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ncn(CCCNC(=O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)9(19)16-2-1-3-18-6-17-7(4-14)8(18)5-15/h6H,1-3H2,(H,16,19)
InChIKeyOWUZTYTUWPBHMY-UHFFFAOYSA-N
MW271.20 g/mol
LogP0.70
Rot. Bonds4

About N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 86794669) has the molecular formula C10H8F3N5O and a molecular weight of 271.20 g/mol. Its IUPAC name is N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID86794669
Molecular FormulaC10H8F3N5O
Molecular Weight271.20 g/mol
Exact Mass271.07
IUPAC NameN-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ncn(CCCNC(=O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)9(19)16-2-1-3-18-6-17-7(4-14)8(18)5-15/h6H,1-3H2,(H,16,19)
InChIKeyOWUZTYTUWPBHMY-UHFFFAOYSA-N
XLogP0.70
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(aminomethyl)-4-methylimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53685528
N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
1-Acetyl-1H-imidazole-4,5-dicarbonitrile
CID 45086192
N-(1-(4,5-dicyano-1H-imidazol-1-yl)-1-oxopropan-2-yl)acetamide
CID 154585660
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-(3-Amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112594886
1-(3-Amino-1,1,1-trifluoropropan-2-yl)imidazole-4,5-dicarbonitrile
CID 112594923
1-(3-Amino-1,1,1-trifluoropentan-2-yl)imidazole-4,5-dicarbonitrile
CID 112594938
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112595457
2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115616733
2-[5-cyano-4-(trifluoromethyl)imidazol-1-yl]-N-cycloheptylacetamide
CID 126823875

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 86794669) is N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide is N#Cc1ncn(CCCNC(=O)C(F)(F)F)c1C#N.
What is the InChIKey of N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is OWUZTYTUWPBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O/c11-10(12,13)9(19)16-2-1-3-18-6-17-7(4-14)8(18)5-15/h6H,1-3H2,(H,16,19).
What are the key properties of N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 271.20 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86794669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).