2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H7F15N2 — CID 15979556

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H7F15N2/c14-6(15)10(21,22)12(25,26)13(27,28)11(23,24)8(16,17)3-7(4-29,5-30)1-2-9(18,19)20/h6H,1-3H2
InChIKeyFCHOIFNRIRAWLF-UHFFFAOYSA-N
MW476.18 g/mol
LogP6.19
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 15979556) has the molecular formula C13H7F15N2 and a molecular weight of 476.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID15979556
Molecular FormulaC13H7F15N2
Molecular Weight476.18 g/mol
Exact Mass476.04
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H7F15N2/c14-6(15)10(21,22)12(25,26)13(27,28)11(23,24)8(16,17)3-7(4-29,5-30)1-2-9(18,19)20/h6H,1-3H2
InChIKeyFCHOIFNRIRAWLF-UHFFFAOYSA-N
XLogP6.19
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.18
LogP ≤ 56.19
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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 15979556) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is FCHOIFNRIRAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F15N2/c14-6(15)10(21,22)12(25,26)13(27,28)11(23,24)8(16,17)3-7(4-29,5-30)1-2-9(18,19)20/h6H,1-3H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 476.18 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 15979556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).