1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea

C10H11F5N2O4Si — CID 90174161

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea
SMILESNC(=O)N(CCC[Si](O)(O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H11F5N2O4Si/c11-4-5(12)7(14)9(8(15)6(4)13)17(10(16)18)2-1-3-22(19,20)21/h19-21H,1-3H2,(H2,16,18)
InChIKeyZZWHYULQMKOFHP-UHFFFAOYSA-N
MW346.28 g/mol
LogP0.57
Rot. Bonds5

About 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea

1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea (PubChem CID 90174161) has the molecular formula C10H11F5N2O4Si and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea
PubChem CID90174161
Molecular FormulaC10H11F5N2O4Si
Molecular Weight346.28 g/mol
Exact Mass346.04
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea
SMILESNC(=O)N(CCC[Si](O)(O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H11F5N2O4Si/c11-4-5(12)7(14)9(8(15)6(4)13)17(10(16)18)2-1-3-22(19,20)21/h19-21H,1-3H2,(H2,16,18)
InChIKeyZZWHYULQMKOFHP-UHFFFAOYSA-N
XLogP0.57
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea (CID 90174161) is 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea is NC(=O)N(CCC[Si](O)(O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea?
The InChIKey is ZZWHYULQMKOFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O4Si/c11-4-5(12)7(14)9(8(15)6(4)13)17(10(16)18)2-1-3-22(19,20)21/h19-21H,1-3H2,(H2,16,18).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea?
1-(2,3,4,5,6-pentafluorophenyl)-1-(3-trihydroxysilylpropyl)urea has a molecular weight of 346.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 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-(3-trihydroxysilylpropyl)urea is sourced from PubChem (CID 90174161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).