2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine

C4H8F9N5OP4 — CID 138534944

IUPAC2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine
SMILESCN(C)P1(F)=NP(F)(OCC(F)(F)F)=NP(F)(F)=NP(F)(F)=N1
InChIInChI=1S/C4H8F9N5OP4/c1-18(2)22(12)15-20(8,9)14-21(10,11)16-23(13,17-22)19-3-4(5,6)7/h3H2,1-2H3
InChIKeyIPKLNJZZQAFJOQ-UHFFFAOYSA-N
MW437.02 g/mol
LogP7.74
Rot. Bonds3

About 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine

2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine (PubChem CID 138534944) has the molecular formula C4H8F9N5OP4 and a molecular weight of 437.02 g/mol. Its IUPAC name is 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine.

Molecular Properties

Compound Name2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine
PubChem CID138534944
Molecular FormulaC4H8F9N5OP4
Molecular Weight437.02 g/mol
Exact Mass436.95
IUPAC Name2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine
SMILESCN(C)P1(F)=NP(F)(OCC(F)(F)F)=NP(F)(F)=NP(F)(F)=N1
InChIInChI=1S/C4H8F9N5OP4/c1-18(2)22(12)15-20(8,9)14-21(10,11)16-23(13,17-22)19-3-4(5,6)7/h3H2,1-2H3
InChIKeyIPKLNJZZQAFJOQ-UHFFFAOYSA-N
XLogP7.74
TPSA61.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.02
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine?
The IUPAC name of 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine (CID 138534944) is 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine.
What is the SMILES notation for 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine?
The canonical SMILES for 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine is CN(C)P1(F)=NP(F)(OCC(F)(F)F)=NP(F)(F)=NP(F)(F)=N1.
What is the InChIKey of 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine?
The InChIKey is IPKLNJZZQAFJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F9N5OP4/c1-18(2)22(12)15-20(8,9)14-21(10,11)16-23(13,17-22)19-3-4(5,6)7/h3H2,1-2H3.
What are the key properties of 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine?
2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine has a molecular weight of 437.02 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6,6,8-hexafluoro-N,N-dimethyl-8-(2,2,2-trifluoroethoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-amine is sourced from PubChem (CID 138534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).