2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile

C12H5F15N2 — CID 15979663

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H5F15N2/c13-5(14)9(19,20)10(21,22)7(15,16)1-6(3-28,4-29)2-8(17,18)11(23,24)12(25,26)27/h5H,1-2H2
InChIKeyPJDKEFKELOIZQG-UHFFFAOYSA-N
MW462.16 g/mol
LogP5.80
Rot. Bonds8

About 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile

2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile (PubChem CID 15979663) has the molecular formula C12H5F15N2 and a molecular weight of 462.16 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
PubChem CID15979663
Molecular FormulaC12H5F15N2
Molecular Weight462.16 g/mol
Exact Mass462.02
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H5F15N2/c13-5(14)9(19,20)10(21,22)7(15,16)1-6(3-28,4-29)2-8(17,18)11(23,24)12(25,26)27/h5H,1-2H2
InChIKeyPJDKEFKELOIZQG-UHFFFAOYSA-N
XLogP5.80
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.16
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile (CID 15979663) is 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile is N#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The InChIKey is PJDKEFKELOIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F15N2/c13-5(14)9(19,20)10(21,22)7(15,16)1-6(3-28,4-29)2-8(17,18)11(23,24)12(25,26)27/h5H,1-2H2.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile has a molecular weight of 462.16 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile is sourced from PubChem (CID 15979663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).