1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane

C18H20F20O3Si — CID 175026560

About 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane

1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane (PubChem CID 175026560) has the molecular formula C18H20F20O3Si and a molecular weight of 692.40 g/mol. Its IUPAC name is 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane.

Molecular Properties

• Compound Name: 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane
• PubChem CID: 175026560
• Molecular Formula: C18H20F20O3Si
• Molecular Weight: 692.40 g/mol
• Exact Mass: 692.09
• IUPAC Name: 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane
• SMILES: CO[Si](OC)(OC)C(C(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F)C(F)(F)F
• InChI: InChI=1S/C18H20F20O3Si/c1-39-42(40-2,41-3)13(17(34,35)36)12(27)16(32,33)18(37,38)15(30,31)11(26)9(24)7(22)5(20)4(19)6(21)8(23)10(25)14(28)29/h4-14H,1-3H3
• InChIKey: ZPKFIFPXAXYOGB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.40
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane?

The IUPAC name of 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane (CID 175026560) is 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane.

What is the SMILES notation for 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane?

The canonical SMILES for 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane is CO[Si](OC)(OC)C(C(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane?

The InChIKey is ZPKFIFPXAXYOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F20O3Si/c1-39-42(40-2,41-3)13(17(34,35)36)12(27)16(32,33)18(37,38)15(30,31)11(26)9(24)7(22)5(20)4(19)6(21)8(23)10(25)14(28)29/h4-14H,1-3H3.

What are the key properties of 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane?

1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane has a molecular weight of 692.40 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,4,4,5,5,6,6,7,8,9,10,11,12,13,14,15,15-icosafluoropentadecan-2-yl(trimethoxy)silane is sourced from PubChem (CID 175026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).