1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione

C21H44FN3O12Si3 — CID 178076951

IUPAC1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(C(F)CC[Si](OC)(OC)OC)c1=O)(OC)OC
InChIInChI=1S/C21H44FN3O12Si3/c1-29-38(30-2,31-3)15-10-13-23-19(26)24(14-11-16-39(32-4,33-5)34-6)21(28)25(20(23)27)18(22)12-17-40(35-7,36-8)37-9/h18H,10-17H2,1-9H3
InChIKeyOADHFNZYUCAKRC-UHFFFAOYSA-N
MW633.85 g/mol
LogP0.44
Rot. Bonds21

About 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione

1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 178076951) has the molecular formula C21H44FN3O12Si3 and a molecular weight of 633.85 g/mol. Its IUPAC name is 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID178076951
Molecular FormulaC21H44FN3O12Si3
Molecular Weight633.85 g/mol
Exact Mass633.22
IUPAC Name1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(C(F)CC[Si](OC)(OC)OC)c1=O)(OC)OC
InChIInChI=1S/C21H44FN3O12Si3/c1-29-38(30-2,31-3)15-10-13-23-19(26)24(14-11-16-39(32-4,33-5)34-6)21(28)25(20(23)27)18(22)12-17-40(35-7,36-8)37-9/h18H,10-17H2,1-9H3
InChIKeyOADHFNZYUCAKRC-UHFFFAOYSA-N
XLogP0.44
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 178076951) is 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione is CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(C(F)CC[Si](OC)(OC)OC)c1=O)(OC)OC.
What is the InChIKey of 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OADHFNZYUCAKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44FN3O12Si3/c1-29-38(30-2,31-3)15-10-13-23-19(26)24(14-11-16-39(32-4,33-5)34-6)21(28)25(20(23)27)18(22)12-17-40(35-7,36-8)37-9/h18H,10-17H2,1-9H3.
What are the key properties of 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 633.85 g/mol, XLogP of 0.44, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-3-trimethoxysilylpropyl)-3,5-bis(3-trimethoxysilylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 178076951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).