2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one

C12H11F2NO2S — CID 164668537

IUPAC2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one
SMILESO=C(N1CCOCC1)C(F)(F)C#Cc1cccs1
InChIInChI=1S/C12H11F2NO2S/c13-12(14,4-3-10-2-1-9-18-10)11(16)15-5-7-17-8-6-15/h1-2,9H,5-8H2
InChIKeyZRHWBLMLGVZALE-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.59
Rot. Bonds1

About 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one

2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one (PubChem CID 164668537) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one
PubChem CID164668537
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one
SMILESO=C(N1CCOCC1)C(F)(F)C#Cc1cccs1
InChIInChI=1S/C12H11F2NO2S/c13-12(14,4-3-10-2-1-9-18-10)11(16)15-5-7-17-8-6-15/h1-2,9H,5-8H2
InChIKeyZRHWBLMLGVZALE-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one?
The IUPAC name of 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one (CID 164668537) is 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one.
What is the SMILES notation for 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one?
The canonical SMILES for 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one is O=C(N1CCOCC1)C(F)(F)C#Cc1cccs1.
What is the InChIKey of 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one?
The InChIKey is ZRHWBLMLGVZALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c13-12(14,4-3-10-2-1-9-18-10)11(16)15-5-7-17-8-6-15/h1-2,9H,5-8H2.
What are the key properties of 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one?
2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one has a molecular weight of 271.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-morpholin-4-yl-4-thiophen-2-ylbut-3-yn-1-one is sourced from PubChem (CID 164668537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).