1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne

C7H6F7O3P — CID 134922624

IUPAC1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
SMILESCOP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C7H6F7O3P/c1-16-18(15,17-2)4-3-5(8,9)6(10,11)7(12,13)14/h1-2H3
InChIKeyYJAWIIZCXDLSOA-UHFFFAOYSA-N
MW302.08 g/mol
LogP3.27
Rot. Bonds3

About 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne

1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne (PubChem CID 134922624) has the molecular formula C7H6F7O3P and a molecular weight of 302.08 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
PubChem CID134922624
Molecular FormulaC7H6F7O3P
Molecular Weight302.08 g/mol
Exact Mass301.99
IUPAC Name1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
SMILESCOP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C7H6F7O3P/c1-16-18(15,17-2)4-3-5(8,9)6(10,11)7(12,13)14/h1-2H3
InChIKeyYJAWIIZCXDLSOA-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The IUPAC name of 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne (CID 134922624) is 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne is COP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The InChIKey is YJAWIIZCXDLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7O3P/c1-16-18(15,17-2)4-3-5(8,9)6(10,11)7(12,13)14/h1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne has a molecular weight of 302.08 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne is sourced from PubChem (CID 134922624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).