4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol

C8H12F3O4P — CID 164667312

IUPAC4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCCOP(=O)(C#CC(O)C(F)(F)F)OCC
InChIInChI=1S/C8H12F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h7,12H,3-4H2,1-2H3
InChIKeyKGARZIPQHNHTTD-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.14
Rot. Bonds4

About 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol

4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 164667312) has the molecular formula C8H12F3O4P and a molecular weight of 260.15 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID164667312
Molecular FormulaC8H12F3O4P
Molecular Weight260.15 g/mol
Exact Mass260.04
IUPAC Name4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCCOP(=O)(C#CC(O)C(F)(F)F)OCC
InChIInChI=1S/C8H12F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h7,12H,3-4H2,1-2H3
InChIKeyKGARZIPQHNHTTD-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol (CID 164667312) is 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol is CCOP(=O)(C#CC(O)C(F)(F)F)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is KGARZIPQHNHTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h7,12H,3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol?
4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 260.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 164667312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).