1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile

C10H7F3N4O — CID 90769850

IUPAC1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile
SMILESCCn1c(CC(=O)C(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C10H7F3N4O/c1-2-17-7(5-15)6(4-14)16-9(17)3-8(18)10(11,12)13/h2-3H2,1H3
InChIKeyGZLJWUYGOKROAO-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.32
Rot. Bonds3

About 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile

1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile (PubChem CID 90769850) has the molecular formula C10H7F3N4O and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile
PubChem CID90769850
Molecular FormulaC10H7F3N4O
Molecular Weight256.19 g/mol
Exact Mass256.06
IUPAC Name1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile
SMILESCCn1c(CC(=O)C(F)(F)F)nc(C#N)c1C#N
InChIInChI=1S/C10H7F3N4O/c1-2-17-7(5-15)6(4-14)16-9(17)3-8(18)10(11,12)13/h2-3H2,1H3
InChIKeyGZLJWUYGOKROAO-UHFFFAOYSA-N
XLogP1.32
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Difluoromethyl)-1-methylimidazole-4,5-dicarbonitrile
CID 138985010
N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
1-ethyl-2-[(Z)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]imidazole-4,5-dicarbonitrile
CID 136190674
2-Methyl-1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
CID 143165200
1-Ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile
CID 152777235
3,5-Dimethyl-2-(trifluoromethyl)imidazole-4-carbonitrile
CID 82404833
2,2,2-Trifluoro-1-(1,4,5-trimethylimidazol-2-yl)ethanone
CID 83389029
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4,5-dicarbonitrile
CID 86802219
1-(2-Fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile
CID 130668229
1-Ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile
CID 154322272
2-Cyano-4,5-dimethyl-1-n-(pentan-2-on-5-yl)imidazole
CID 9877708
1-(2-Oxopropyl)imidazole-4,5-dicarbonitrile
CID 112595234

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile (CID 90769850) is 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile is CCn1c(CC(=O)C(F)(F)F)nc(C#N)c1C#N.
What is the InChIKey of 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is GZLJWUYGOKROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O/c1-2-17-7(5-15)6(4-14)16-9(17)3-8(18)10(11,12)13/h2-3H2,1H3.
What are the key properties of 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile?
1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 256.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3,3,3-trifluoro-2-oxopropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 90769850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).