1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione

C16H17F2N3O5 — CID 14837793

IUPAC1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(-c2ccc3c(c2)OC(F)(F)O3)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C16H17F2N3O5/c1-5-19-12(22)20(14(24)21(13(19)23)15(2,3)4)9-6-7-10-11(8-9)26-16(17,18)25-10/h6-8H,5H2,1-4H3
InChIKeyUZENIYRSLOEKNZ-UHFFFAOYSA-N
MW369.32 g/mol
LogP1.26
Rot. Bonds2

About 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione

1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 14837793) has the molecular formula C16H17F2N3O5 and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione
PubChem CID14837793
Molecular FormulaC16H17F2N3O5
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(-c2ccc3c(c2)OC(F)(F)O3)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C16H17F2N3O5/c1-5-19-12(22)20(14(24)21(13(19)23)15(2,3)4)9-6-7-10-11(8-9)26-16(17,18)25-10/h6-8H,5H2,1-4H3
InChIKeyUZENIYRSLOEKNZ-UHFFFAOYSA-N
XLogP1.26
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione (CID 14837793) is 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione is CCn1c(=O)n(-c2ccc3c(c2)OC(F)(F)O3)c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UZENIYRSLOEKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5/c1-5-19-12(22)20(14(24)21(13(19)23)15(2,3)4)9-6-7-10-11(8-9)26-16(17,18)25-10/h6-8H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione?
1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 369.32 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 14837793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).