2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile

C12H9F11N2S — CID 24850603

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
SMILESN#CC(C#N)(CCCSC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H9F11N2S/c13-7(14)10(17,18)11(19,20)9(15,16)4-8(5-24,6-25)2-1-3-26-12(21,22)23/h7H,1-4H2
InChIKeySKUOCRCCLROZNT-UHFFFAOYSA-N
MW422.26 g/mol
LogP5.61
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile (PubChem CID 24850603) has the molecular formula C12H9F11N2S and a molecular weight of 422.26 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
PubChem CID24850603
Molecular FormulaC12H9F11N2S
Molecular Weight422.26 g/mol
Exact Mass422.03
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
SMILESN#CC(C#N)(CCCSC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H9F11N2S/c13-7(14)10(17,18)11(19,20)9(15,16)4-8(5-24,6-25)2-1-3-26-12(21,22)23/h7H,1-4H2
InChIKeySKUOCRCCLROZNT-UHFFFAOYSA-N
XLogP5.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile (CID 24850603) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile is N#CC(C#N)(CCCSC(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-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The InChIKey is SKUOCRCCLROZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F11N2S/c13-7(14)10(17,18)11(19,20)9(15,16)4-8(5-24,6-25)2-1-3-26-12(21,22)23/h7H,1-4H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile has a molecular weight of 422.26 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile is sourced from PubChem (CID 24850603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).