2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

C13H14F3N5O — CID 86794681

IUPAC2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C13H14F3N5O/c1-9(2)5-20(7-13(14,15)16)12(22)6-21-8-19-10(3-17)11(21)4-18/h8-9H,5-7H2,1-2H3
InChIKeyJRUFOHLYGSBFSG-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.67
Rot. Bonds5

About 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86794681) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86794681
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C13H14F3N5O/c1-9(2)5-20(7-13(14,15)16)12(22)6-21-8-19-10(3-17)11(21)4-18/h8-9H,5-7H2,1-2H3
InChIKeyJRUFOHLYGSBFSG-UHFFFAOYSA-N
XLogP1.67
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
2-Methyl-1-[4-[3-methyl-5-(trifluoromethyl)imidazol-4-yl]piperazin-1-yl]propan-1-one
CID 176811311
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-dimethylimidazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 56789699
1-[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
CID 86794664
N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 86794669
2-(4,5-dicyanoimidazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 86794691
1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
CID 97882613
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
CID 97882614
2-[(4,5-Dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368122
1-(2-Cyano-3,3,3-trifluoropropyl)imidazole-4,5-dicarbonitrile
CID 103368191

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 86794681) is 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)Cn1cnc(C#N)c1C#N.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JRUFOHLYGSBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-9(2)5-20(7-13(14,15)16)12(22)6-21-8-19-10(3-17)11(21)4-18/h8-9H,5-7H2,1-2H3.
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 313.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86794681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).