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

C11H6F12N2 — CID 58879049

IUPAC2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F12N2/c12-7(13,9(16,17)11(21,22)23)2-1-6(4-24,5-25)3-8(14,15)10(18,19)20/h1-3H2
InChIKeyXMZFGXFMJDVGMZ-UHFFFAOYSA-N
MW394.16 g/mol
LogP5.22
Rot. Bonds6

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

2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile (PubChem CID 58879049) has the molecular formula C11H6F12N2 and a molecular weight of 394.16 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
PubChem CID58879049
Molecular FormulaC11H6F12N2
Molecular Weight394.16 g/mol
Exact Mass394.03
IUPAC Name2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F12N2/c12-7(13,9(16,17)11(21,22)23)2-1-6(4-24,5-25)3-8(14,15)10(18,19)20/h1-3H2
InChIKeyXMZFGXFMJDVGMZ-UHFFFAOYSA-N
XLogP5.22
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.16
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3,3,4,4,5,5-Octafluoropentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 15979539
2-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 15979556
2-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 15979557
2,2-Bis(2,2,3,3,4,4,5,5-octafluoropentyl)malononitrile
CID 15979558
2-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-2-(3,3,3-trifluoropropyl)malononitrile
CID 15979662
2-(2,2,3,3,4,4,4-Heptafluorobutyl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)malononitrile
CID 15979663
2-(2,2,3,3,4,4,5,5-Octafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)malononitrile
CID 15979664
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 15979665
2-(4,4-Difluorobutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentyl)propanedinitrile
CID 16042243
2-(2,2,3,3,4,4,5,5-Octafluoropentyl)-2-(4,4,4-trifluorobutan-2-yl)propanedinitrile
CID 16042431
2-(2,2,3,3,4,4,5,5-Octafluoropentyl)-2-(3,3,4,4,4-pentafluorobutyl)malononitrile
CID 24744629
2-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl)malononitrile
CID 58879034

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile (CID 58879049) is 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
The InChIKey is XMZFGXFMJDVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12N2/c12-7(13,9(16,17)11(21,22)23)2-1-6(4-24,5-25)3-8(14,15)10(18,19)20/h1-3H2.
What are the key properties of 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile?
2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile has a molecular weight of 394.16 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,5-heptafluoropentyl)-2-(2,2,3,3,3-pentafluoropropyl)propanedinitrile is sourced from PubChem (CID 58879049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).