1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate

C12F28O4Si — CID 164522794

About 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate

1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate (PubChem CID 164522794) has the molecular formula C12F28O4Si and a molecular weight of 768.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate
• PubChem CID: 164522794
• Molecular Formula: C12F28O4Si
• Molecular Weight: 768.16 g/mol
• Exact Mass: 767.91
• IUPAC Name: 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate
• SMILES: FC(F)(F)O[Si](OC(F)(F)F)(OC(F)(F)F)OC(F)(C(F)(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/C12F28O4Si/c13-1(14,3(17,18)5(21,22)8(26,27)28)2(15,16)4(19,20)7(25,6(23,24)9(29,30)31)41-45(42-10(32,33)34,43-11(35,36)37)44-12(38,39)40
• InChIKey: UQLCTPSLVAZXKU-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.16
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate?

The IUPAC name of 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate (CID 164522794) is 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate.

What is the SMILES notation for 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate?

The canonical SMILES for 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate is FC(F)(F)O[Si](OC(F)(F)F)(OC(F)(F)F)OC(F)(C(F)(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 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate?

The InChIKey is UQLCTPSLVAZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F28O4Si/c13-1(14,3(17,18)5(21,22)8(26,27)28)2(15,16)4(19,20)7(25,6(23,24)9(29,30)31)41-45(42-10(32,33)34,43-11(35,36)37)44-12(38,39)40.

What are the key properties of 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate?

1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate has a molecular weight of 768.16 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate is sourced from PubChem (CID 164522794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).