2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C16H8F20N2 — CID 174505409

About 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 174505409) has the molecular formula C16H8F20N2 and a molecular weight of 608.21 g/mol. Its IUPAC name is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

• Compound Name: 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
• PubChem CID: 174505409
• Molecular Formula: C16H8F20N2
• Molecular Weight: 608.21 g/mol
• Exact Mass: 608.04
• IUPAC Name: 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
• SMILES: N#CC(C#N)(CCC(F)(F)F)CCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H8F20N2/c17-8(15(31,32)33,3-1-7(5-37,6-38)2-4-9(18,19)20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)16(34,35)36/h1-4H2
• InChIKey: LUZAXEJQGDEMSQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.21
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?

The IUPAC name of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 174505409) is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

What is the SMILES notation for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?

The canonical SMILES for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)CCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?

The InChIKey is LUZAXEJQGDEMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F20N2/c17-8(15(31,32)33,3-1-7(5-37,6-38)2-4-9(18,19)20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)16(34,35)36/h1-4H2.

What are the key properties of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?

2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 608.21 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 174505409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).