3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile

C3H4F5N4OP3 — CID 90244590

IUPAC3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile
SMILESN#CCCOP1(F)=NP(F)(F)=NP(F)(F)=N1
InChIInChI=1S/C3H4F5N4OP3/c4-14(5)10-15(6,7)12-16(8,11-14)13-3-1-2-9/h1,3H2
InChIKeyUVWFZLPZVNYLLW-UHFFFAOYSA-N
MW300.00 g/mol
LogP5.62
Rot. Bonds3

About 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile

3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile (PubChem CID 90244590) has the molecular formula C3H4F5N4OP3 and a molecular weight of 300.00 g/mol. Its IUPAC name is 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile.

Molecular Properties

Compound Name3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile
PubChem CID90244590
Molecular FormulaC3H4F5N4OP3
Molecular Weight300.00 g/mol
Exact Mass299.95
IUPAC Name3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile
SMILESN#CCCOP1(F)=NP(F)(F)=NP(F)(F)=N1
InChIInChI=1S/C3H4F5N4OP3/c4-14(5)10-15(6,7)12-16(8,11-14)13-3-1-2-9/h1,3H2
InChIKeyUVWFZLPZVNYLLW-UHFFFAOYSA-N
XLogP5.62
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.00
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile?
The IUPAC name of 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile (CID 90244590) is 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile.
What is the SMILES notation for 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile?
The canonical SMILES for 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile is N#CCCOP1(F)=NP(F)(F)=NP(F)(F)=N1.
What is the InChIKey of 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile?
The InChIKey is UVWFZLPZVNYLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F5N4OP3/c4-14(5)10-15(6,7)12-16(8,11-14)13-3-1-2-9/h1,3H2.
What are the key properties of 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile?
3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile has a molecular weight of 300.00 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]propanenitrile is sourced from PubChem (CID 90244590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).