(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea

C7H7F3N2O3 — CID 137200138

IUPAC(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea
SMILESCC(=O)C(C=NC(N)=O)=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-3(13)4(2-12-6(11)15)5(14)7(8,9)10/h2,14H,1H3,(H2,11,15)
InChIKeyUUMLIMKXYADEBG-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.10
Rot. Bonds2

About (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea

(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea (PubChem CID 137200138) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea.

Molecular Properties

Compound Name(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea
PubChem CID137200138
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea
SMILESCC(=O)C(C=NC(N)=O)=C(O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-3(13)4(2-12-6(11)15)5(14)7(8,9)10/h2,14H,1H3,(H2,11,15)
InChIKeyUUMLIMKXYADEBG-UHFFFAOYSA-N
XLogP1.10
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea?
The IUPAC name of (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea (CID 137200138) is (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea.
What is the SMILES notation for (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea?
The canonical SMILES for (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea is CC(=O)C(C=NC(N)=O)=C(O)C(F)(F)F.
What is the InChIKey of (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea?
The InChIKey is UUMLIMKXYADEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-3(13)4(2-12-6(11)15)5(14)7(8,9)10/h2,14H,1H3,(H2,11,15).
What are the key properties of (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea?
(2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea has a molecular weight of 224.14 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)urea is sourced from PubChem (CID 137200138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).