1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne

C5H6F3O3P — CID 134987439

IUPAC1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
SMILESCOP(=O)(C#CC(F)(F)F)OC
InChIInChI=1S/C5H6F3O3P/c1-10-12(9,11-2)4-3-5(6,7)8/h1-2H3
InChIKeyRAGAJMQUHXGIGC-UHFFFAOYSA-N
MW202.07 g/mol
LogP2.00
Rot. Bonds2

About 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne

1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne (PubChem CID 134987439) has the molecular formula C5H6F3O3P and a molecular weight of 202.07 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
PubChem CID134987439
Molecular FormulaC5H6F3O3P
Molecular Weight202.07 g/mol
Exact Mass202.00
IUPAC Name1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne
SMILESCOP(=O)(C#CC(F)(F)F)OC
InChIInChI=1S/C5H6F3O3P/c1-10-12(9,11-2)4-3-5(6,7)8/h1-2H3
InChIKeyRAGAJMQUHXGIGC-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.07
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The IUPAC name of 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne (CID 134987439) is 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne is COP(=O)(C#CC(F)(F)F)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
The InChIKey is RAGAJMQUHXGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3O3P/c1-10-12(9,11-2)4-3-5(6,7)8/h1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne?
1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne has a molecular weight of 202.07 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3,3,3-trifluoroprop-1-yne is sourced from PubChem (CID 134987439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).