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

C13H6F16N2 — CID 15979558

IUPAC2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H6F16N2/c14-5(15)10(22,23)12(26,27)8(18,19)1-7(3-30,4-31)2-9(20,21)13(28,29)11(24,25)6(16)17/h5-6H,1-2H2
InChIKeyWETXMBMBFQSCGP-UHFFFAOYSA-N
MW494.17 g/mol
LogP6.14
Rot. Bonds10

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

2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile (PubChem CID 15979558) has the molecular formula C13H6F16N2 and a molecular weight of 494.17 g/mol. Its IUPAC name is 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile.

Molecular Properties

Compound Name2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
PubChem CID15979558
Molecular FormulaC13H6F16N2
Molecular Weight494.17 g/mol
Exact Mass494.03
IUPAC Name2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
SMILESN#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H6F16N2/c14-5(15)10(22,23)12(26,27)8(18,19)1-7(3-30,4-31)2-9(20,21)13(28,29)11(24,25)6(16)17/h5-6H,1-2H2
InChIKeyWETXMBMBFQSCGP-UHFFFAOYSA-N
XLogP6.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.17
LogP ≤ 56.14
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-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The IUPAC name of 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile (CID 15979558) is 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile.
What is the SMILES notation for 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The canonical SMILES for 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile is N#CC(C#N)(CC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
The InChIKey is WETXMBMBFQSCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F16N2/c14-5(15)10(22,23)12(26,27)8(18,19)1-7(3-30,4-31)2-9(20,21)13(28,29)11(24,25)6(16)17/h5-6H,1-2H2.
What are the key properties of 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile?
2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile has a molecular weight of 494.17 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile is sourced from PubChem (CID 15979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).