1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea

C20H31F5N2O4Si — CID 90170838

About 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea

1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea (PubChem CID 90170838) has the molecular formula C20H31F5N2O4Si and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea.

Molecular Properties

• Compound Name: 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea
• PubChem CID: 90170838
• Molecular Formula: C20H31F5N2O4Si
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea
• SMILES: CC(C)O[Si](CCCCN(C(N)=O)c1c(F)c(F)c(F)c(F)c1F)(OC(C)C)OC(C)C
• InChI: InChI=1S/C20H31F5N2O4Si/c1-11(2)29-32(30-12(3)4,31-13(5)6)10-8-7-9-27(20(26)28)19-17(24)15(22)14(21)16(23)18(19)25/h11-13H,7-10H2,1-6H3,(H2,26,28)
• InChIKey: RIBGNWYDXPWLSU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea?

The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea (CID 90170838) is 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea.

What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea?

The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea is CC(C)O[Si](CCCCN(C(N)=O)c1c(F)c(F)c(F)c(F)c1F)(OC(C)C)OC(C)C.

What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea?

The InChIKey is RIBGNWYDXPWLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5N2O4Si/c1-11(2)29-32(30-12(3)4,31-13(5)6)10-8-7-9-27(20(26)28)19-17(24)15(22)14(21)16(23)18(19)25/h11-13H,7-10H2,1-6H3,(H2,26,28).

What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea?

1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea has a molecular weight of 486.55 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea is sourced from PubChem (CID 90170838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).