2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile

C14H9F15N2S — CID 24850601

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-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)C(F)(F)C(F)F
InChIInChI=1S/C14H9F15N2S/c15-7(16)10(19,20)12(23,24)13(25,26)11(21,22)9(17,18)4-8(5-30,6-31)2-1-3-32-14(27,28)29/h7H,1-4H2
InChIKeyPVIKFKSTAALXNT-UHFFFAOYSA-N
MW522.28 g/mol
LogP6.88
Rot. Bonds11

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile (PubChem CID 24850601) has the molecular formula C14H9F15N2S and a molecular weight of 522.28 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile
PubChem CID24850601
Molecular FormulaC14H9F15N2S
Molecular Weight522.28 g/mol
Exact Mass522.02
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-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)C(F)(F)C(F)F
InChIInChI=1S/C14H9F15N2S/c15-7(16)10(19,20)12(23,24)13(25,26)11(21,22)9(17,18)4-8(5-30,6-31)2-1-3-32-14(27,28)29/h7H,1-4H2
InChIKeyPVIKFKSTAALXNT-UHFFFAOYSA-N
XLogP6.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.28
LogP ≤ 56.88
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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile (CID 24850601) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-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)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-(trifluoromethylsulfanyl)propyl]propanedinitrile?
The InChIKey is PVIKFKSTAALXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F15N2S/c15-7(16)10(19,20)12(23,24)13(25,26)11(21,22)9(17,18)4-8(5-30,6-31)2-1-3-32-14(27,28)29/h7H,1-4H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile has a molecular weight of 522.28 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-2-[3-(trifluoromethylsulfanyl)propyl]propanedinitrile is sourced from PubChem (CID 24850601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).