[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium

C12H9F3NOY- — CID 58077596

IUPAC[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium
SMILES[3H]C1=NCC(c2ccccc2)(C(F)(F)F)C1[C-]=O.[Y]
InChIInChI=1S/C12H9F3NO.Y/c13-12(14,15)11(8-16-6-10(11)7-17)9-4-2-1-3-5-9;/h1-6,10H,8H2;/q-1;/i6T;
InChIKeyNYINWJUFEWLZCQ-IZNLTOPRSA-N
MW331.12 g/mol
LogP2.29
Rot. Bonds2

About [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium

[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium (PubChem CID 58077596) has the molecular formula C12H9F3NOY- and a molecular weight of 331.12 g/mol. Its IUPAC name is [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium.

Molecular Properties

Compound Name[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium
PubChem CID58077596
Molecular FormulaC12H9F3NOY-
Molecular Weight331.12 g/mol
Exact Mass330.98
IUPAC Name[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium
SMILES[3H]C1=NCC(c2ccccc2)(C(F)(F)F)C1[C-]=O.[Y]
InChIInChI=1S/C12H9F3NO.Y/c13-12(14,15)11(8-16-6-10(11)7-17)9-4-2-1-3-5-9;/h1-6,10H,8H2;/q-1;/i6T;
InChIKeyNYINWJUFEWLZCQ-IZNLTOPRSA-N
XLogP2.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium?
The IUPAC name of [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium (CID 58077596) is [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium.
What is the SMILES notation for [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium?
The canonical SMILES for [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium is [3H]C1=NCC(c2ccccc2)(C(F)(F)F)C1[C-]=O.[Y].
What is the InChIKey of [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium?
The InChIKey is NYINWJUFEWLZCQ-IZNLTOPRSA-N. The full InChI is InChI=1S/C12H9F3NO.Y/c13-12(14,15)11(8-16-6-10(11)7-17)9-4-2-1-3-5-9;/h1-6,10H,8H2;/q-1;/i6T;.
What are the key properties of [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium?
[3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium has a molecular weight of 331.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-3-(trifluoromethyl)-5-tritio-2,4-dihydropyrrol-4-yl]methanone;yttrium is sourced from PubChem (CID 58077596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).