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

C9H6F3N5O — CID 112595457

IUPAC2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ncn(CC(=O)NCC(F)(F)F)c1C#N
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)4-15-8(18)3-17-5-16-6(1-13)7(17)2-14/h5H,3-4H2,(H,15,18)
InChIKeyDNPRULUDSAJBFU-UHFFFAOYSA-N
MW257.17 g/mol
LogP0.30
Rot. Bonds3

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

2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 112595457) has the molecular formula C9H6F3N5O and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID112595457
Molecular FormulaC9H6F3N5O
Molecular Weight257.17 g/mol
Exact Mass257.05
IUPAC Name2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ncn(CC(=O)NCC(F)(F)F)c1C#N
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)4-15-8(18)3-17-5-16-6(1-13)7(17)2-14/h5H,3-4H2,(H,15,18)
InChIKeyDNPRULUDSAJBFU-UHFFFAOYSA-N
XLogP0.30
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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-(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-[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
1-(3-Amino-1,1,1-trifluorobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112594886

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 112595457) is 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is N#Cc1ncn(CC(=O)NCC(F)(F)F)c1C#N.
What is the InChIKey of 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DNPRULUDSAJBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O/c10-9(11,12)4-15-8(18)3-17-5-16-6(1-13)7(17)2-14/h5H,3-4H2,(H,15,18).
What are the key properties of 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 257.17 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 112595457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).