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

C10H7F3N4O — CID 152777235

IUPAC1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile
SMILESCCn1c(C=C(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/h3,18H,2H2,1H3
InChIKeyXVQJELYIKBVMFU-UHFFFAOYSA-N
MW256.19 g/mol
LogP2.11
Rot. Bonds2

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

1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile (PubChem CID 152777235) 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-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile
PubChem CID152777235
Molecular FormulaC10H7F3N4O
Molecular Weight256.19 g/mol
Exact Mass256.06
IUPAC Name1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile
SMILESCCn1c(C=C(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/h3,18H,2H2,1H3
InChIKeyXVQJELYIKBVMFU-UHFFFAOYSA-N
XLogP2.11
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile (CID 152777235) is 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile is CCn1c(C=C(O)C(F)(F)F)nc(C#N)c1C#N.
What is the InChIKey of 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile?
The InChIKey is XVQJELYIKBVMFU-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/h3,18H,2H2,1H3.
What are the key properties of 1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile?
1-ethyl-2-(3,3,3-trifluoro-2-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile has a molecular weight of 256.19 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 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-hydroxyprop-1-enyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 152777235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).