4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate

C10H10F3NO4 — CID 139567676

IUPAC4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CCOCC1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)2-1-5-18-9(16)8(15)14-3-6-17-7-4-14/h3-7H2
InChIKeyMAHYWOFLAURTOI-UHFFFAOYSA-N
MW265.19 g/mol
LogP-0.05
Rot. Bonds1

About 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate (PubChem CID 139567676) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate
PubChem CID139567676
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CCOCC1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)2-1-5-18-9(16)8(15)14-3-6-17-7-4-14/h3-7H2
InChIKeyMAHYWOFLAURTOI-UHFFFAOYSA-N
XLogP-0.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate (CID 139567676) is 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate is O=C(OCC#CC(F)(F)F)C(=O)N1CCOCC1.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
The InChIKey is MAHYWOFLAURTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c11-10(12,13)2-1-5-18-9(16)8(15)14-3-6-17-7-4-14/h3-7H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate has a molecular weight of 265.19 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-morpholin-4-yl-2-oxoacetate is sourced from PubChem (CID 139567676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).