About 1-(2,2,2-trifluoroethoxy)prop-1-yne
1-(2,2,2-trifluoroethoxy)prop-1-yne (PubChem CID 87499899) has the molecular formula C5H5F3O
and a molecular weight of 138.09 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)prop-1-yne.
Molecular Properties
| Compound Name | 1-(2,2,2-trifluoroethoxy)prop-1-yne |
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| PubChem CID | 87499899 |
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| Molecular Formula | C5H5F3O |
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| Molecular Weight | 138.09 g/mol |
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| Exact Mass | 138.03 |
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| IUPAC Name | 1-(2,2,2-trifluoroethoxy)prop-1-yne |
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| SMILES | CC#COCC(F)(F)F |
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| InChI | InChI=1S/C5H5F3O/c1-2-3-9-4-5(6,7)8/h4H2,1H3 |
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| InChIKey | YFROGXPVEWEBFZ-UHFFFAOYSA-N |
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| XLogP | 1.55 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 138.09 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 1-(2,2,2-trifluoroethoxy)prop-1-yne?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)prop-1-yne (CID 87499899) is 1-(2,2,2-trifluoroethoxy)prop-1-yne.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)prop-1-yne?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)prop-1-yne is CC#COCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)prop-1-yne?
The InChIKey is YFROGXPVEWEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c1-2-3-9-4-5(6,7)8/h4H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethoxy)prop-1-yne?
1-(2,2,2-trifluoroethoxy)prop-1-yne has a molecular weight of 138.09 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)prop-1-yne is sourced from PubChem (CID 87499899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).