5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione

C13H9F3N2O4 — CID 143991138

IUPAC5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(C#Cc2ccc(C(O)(O)C(F)(F)F)cc2)N1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)12(21,22)8-4-1-7(2-5-8)3-6-9-10(19)18-11(20)17-9/h1-2,4-5,9,21-22H,(H2,17,18,19,20)
InChIKeyVUTJEUXZFUFRTB-UHFFFAOYSA-N
MW314.22 g/mol
LogP-0.05
Rot. Bonds1

About 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione

5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 143991138) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID143991138
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(C#Cc2ccc(C(O)(O)C(F)(F)F)cc2)N1
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)12(21,22)8-4-1-7(2-5-8)3-6-9-10(19)18-11(20)17-9/h1-2,4-5,9,21-22H,(H2,17,18,19,20)
InChIKeyVUTJEUXZFUFRTB-UHFFFAOYSA-N
XLogP-0.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 143991138) is 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione is O=C1NC(=O)C(C#Cc2ccc(C(O)(O)C(F)(F)F)cc2)N1.
What is the InChIKey of 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is VUTJEUXZFUFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-13(15,16)12(21,22)8-4-1-7(2-5-8)3-6-9-10(19)18-11(20)17-9/h1-2,4-5,9,21-22H,(H2,17,18,19,20).
What are the key properties of 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 314.22 g/mol, XLogP of -0.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143991138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).