7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane

C₁₄H₁₂F₂₂N₂Si — CID 172814135

About 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane

7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane (PubChem CID 172814135) has the molecular formula C₁₄H₁₂F₂₂N₂Si and a molecular weight of 654.31 g/mol. Its IUPAC name is 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane.

Molecular Properties

• Compound Name: 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane
• PubChem CID: 172814135
• Molecular Formula: C₁₄H₁₂F₂₂N₂Si
• Molecular Weight: 654.31 g/mol
• Exact Mass: 654.04
• IUPAC Name: 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane
• SMILES: N[Si](N)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H12F22N2Si/c15-5(16,7(19,20)9(23,24)11(27,28)13(31,32)33)1-3-39(37,38)4-2-6(17,18)8(21,22)10(25,26)12(29,30)14(34,35)36/h1-4,37-38H2
• InChIKey: SOWUPIYYWRECRP-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.31
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane?

The IUPAC name of 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane (CID 172814135) is 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane.

What is the SMILES notation for 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane?

The canonical SMILES for 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane is N[Si](N)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane?

The InChIKey is SOWUPIYYWRECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F22N2Si/c15-5(16,7(19,20)9(23,24)11(27,28)13(31,32)33)1-3-39(37,38)4-2-6(17,18)8(21,22)10(25,26)12(29,30)14(34,35)36/h1-4,37-38H2.

What are the key properties of 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane?

7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane has a molecular weight of 654.31 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane is sourced from PubChem (CID 172814135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172814135 — identifiers, structure, computed properties (public domain)

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