4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium

C13H10F3N4OY- — CID 88561562

IUPAC4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium
SMILES[H]/N=C1/N(c2[c-]c(C(F)(F)F)c(C#N)cc2)C(=O)NC1(C)C.[Y]
InChIInChI=1S/C13H10F3N4O.Y/c1-12(2)10(18)20(11(21)19-12)8-4-3-7(6-17)9(5-8)13(14,15)16;/h3-4,18H,1-2H3,(H,19,21);/q-1;/b18-10+;
InChIKeyIPFMCELXDDKLHE-DYMYMWKRSA-N
MW384.15 g/mol
LogP2.66
Rot. Bonds1

About 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium

4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium (PubChem CID 88561562) has the molecular formula C13H10F3N4OY- and a molecular weight of 384.15 g/mol. Its IUPAC name is 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium.

Molecular Properties

Compound Name4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium
PubChem CID88561562
Molecular FormulaC13H10F3N4OY-
Molecular Weight384.15 g/mol
Exact Mass383.99
IUPAC Name4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium
SMILES[H]/N=C1/N(c2[c-]c(C(F)(F)F)c(C#N)cc2)C(=O)NC1(C)C.[Y]
InChIInChI=1S/C13H10F3N4O.Y/c1-12(2)10(18)20(11(21)19-12)8-4-3-7(6-17)9(5-8)13(14,15)16;/h3-4,18H,1-2H3,(H,19,21);/q-1;/b18-10+;
InChIKeyIPFMCELXDDKLHE-DYMYMWKRSA-N
XLogP2.66
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium?
The IUPAC name of 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium (CID 88561562) is 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium.
What is the SMILES notation for 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium?
The canonical SMILES for 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium is [H]/N=C1/N(c2[c-]c(C(F)(F)F)c(C#N)cc2)C(=O)NC1(C)C.[Y].
What is the InChIKey of 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium?
The InChIKey is IPFMCELXDDKLHE-DYMYMWKRSA-N. The full InChI is InChI=1S/C13H10F3N4O.Y/c1-12(2)10(18)20(11(21)19-12)8-4-3-7(6-17)9(5-8)13(14,15)16;/h3-4,18H,1-2H3,(H,19,21);/q-1;/b18-10+;.
What are the key properties of 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium?
4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium has a molecular weight of 384.15 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-imino-4,4-dimethyl-2-oxoimidazolidin-1-yl)-2-(trifluoromethyl)benzene-3-ide-1-carbonitrile;yttrium is sourced from PubChem (CID 88561562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).