2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C12H8F12N2 — CID 15979665

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F12N2/c13-8(14,10(18,19)11(20,21)12(22,23)24)3-1-7(5-25,6-26)2-4-9(15,16)17/h1-4H2
InChIKeyABPLLCBBZUJEJN-UHFFFAOYSA-N
MW408.19 g/mol
LogP5.61
Rot. Bonds7

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 15979665) has the molecular formula C12H8F12N2 and a molecular weight of 408.19 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID15979665
Molecular FormulaC12H8F12N2
Molecular Weight408.19 g/mol
Exact Mass408.05
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F12N2/c13-8(14,10(18,19)11(20,21)12(22,23)24)3-1-7(5-25,6-26)2-4-9(15,16)17/h1-4H2
InChIKeyABPLLCBBZUJEJN-UHFFFAOYSA-N
XLogP5.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.19
LogP ≤ 55.61
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 15979665) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is ABPLLCBBZUJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2/c13-8(14,10(18,19)11(20,21)12(22,23)24)3-1-7(5-25,6-26)2-4-9(15,16)17/h1-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 408.19 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 15979665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).