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

C11H5F13N2 — CID 15979664

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H5F13N2/c12-5(13)9(18,19)10(20,21)7(14,15)1-6(3-25,4-26)2-8(16,17)11(22,23)24/h5H,1-2H2
InChIKeyQJDCACXCOPXWDX-UHFFFAOYSA-N
MW412.15 g/mol
LogP5.17
Rot. Bonds7

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

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile (PubChem CID 15979664) has the molecular formula C11H5F13N2 and a molecular weight of 412.15 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
PubChem CID15979664
Molecular FormulaC11H5F13N2
Molecular Weight412.15 g/mol
Exact Mass412.02
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H5F13N2/c12-5(13)9(18,19)10(20,21)7(14,15)1-6(3-25,4-26)2-8(16,17)11(22,23)24/h5H,1-2H2
InChIKeyQJDCACXCOPXWDX-UHFFFAOYSA-N
XLogP5.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 55.17
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-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile (CID 15979664) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile is N#CC(C#N)(CC(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The InChIKey is QJDCACXCOPXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F13N2/c12-5(13)9(18,19)10(20,21)7(14,15)1-6(3-25,4-26)2-8(16,17)11(22,23)24/h5H,1-2H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile has a molecular weight of 412.15 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile is sourced from PubChem (CID 15979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).