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

C12H7F13N2 — CID 24744629

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H7F13N2/c13-6(14)10(19,20)11(21,22)9(17,18)3-7(4-26,5-27)1-2-8(15,16)12(23,24)25/h6H,1-3H2
InChIKeyPIDORWGUVHFLRF-UHFFFAOYSA-N
MW426.18 g/mol
LogP5.56
Rot. Bonds8

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

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile (PubChem CID 24744629) has the molecular formula C12H7F13N2 and a molecular weight of 426.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile
PubChem CID24744629
Molecular FormulaC12H7F13N2
Molecular Weight426.18 g/mol
Exact Mass426.04
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H7F13N2/c13-6(14)10(19,20)11(21,22)9(17,18)3-7(4-26,5-27)1-2-8(15,16)12(23,24)25/h6H,1-3H2
InChIKeyPIDORWGUVHFLRF-UHFFFAOYSA-N
XLogP5.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.18
LogP ≤ 55.56
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-(3,3,4,4,4-pentafluorobutyl)propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile (CID 24744629) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile is N#CC(C#N)(CCC(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-(3,3,4,4,4-pentafluorobutyl)propanedinitrile?
The InChIKey is PIDORWGUVHFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F13N2/c13-6(14)10(19,20)11(21,22)9(17,18)3-7(4-26,5-27)1-2-8(15,16)12(23,24)25/h6H,1-3H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile?
2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile has a molecular weight of 426.18 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)propanedinitrile is sourced from PubChem (CID 24744629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).