1-ethoxy-3,3,3-trifluoroprop-1-yne

C5H5F3O — CID 14398868

IUPAC1-ethoxy-3,3,3-trifluoroprop-1-yne
SMILESCCOC#CC(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-9-4-3-5(6,7)8/h2H2,1H3
InChIKeyWMQGUMAVUJZAGW-UHFFFAOYSA-N
MW138.09 g/mol
LogP1.55
Rot. Bonds1

About 1-ethoxy-3,3,3-trifluoroprop-1-yne

1-ethoxy-3,3,3-trifluoroprop-1-yne (PubChem CID 14398868) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is 1-ethoxy-3,3,3-trifluoroprop-1-yne.

Molecular Properties

Compound Name1-ethoxy-3,3,3-trifluoroprop-1-yne
PubChem CID14398868
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name1-ethoxy-3,3,3-trifluoroprop-1-yne
SMILESCCOC#CC(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-9-4-3-5(6,7)8/h2H2,1H3
InChIKeyWMQGUMAVUJZAGW-UHFFFAOYSA-N
XLogP1.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethoxy-3,3,3-trifluoroprop-1-yne?
The IUPAC name of 1-ethoxy-3,3,3-trifluoroprop-1-yne (CID 14398868) is 1-ethoxy-3,3,3-trifluoroprop-1-yne.
What is the SMILES notation for 1-ethoxy-3,3,3-trifluoroprop-1-yne?
The canonical SMILES for 1-ethoxy-3,3,3-trifluoroprop-1-yne is CCOC#CC(F)(F)F.
What is the InChIKey of 1-ethoxy-3,3,3-trifluoroprop-1-yne?
The InChIKey is WMQGUMAVUJZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c1-2-9-4-3-5(6,7)8/h2H2,1H3.
What are the key properties of 1-ethoxy-3,3,3-trifluoroprop-1-yne?
1-ethoxy-3,3,3-trifluoroprop-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-ethoxy-3,3,3-trifluoroprop-1-yne is sourced from PubChem (CID 14398868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).