2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone

C11H15F6N3O2 — CID 21130156

IUPAC2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone
SMILESCN1CCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F6N3O2/c1-18-2-4-19(8(21)10(12,13)14)6-7-20(5-3-18)9(22)11(15,16)17/h2-7H2,1H3
InChIKeyUMTSFISBPRWZED-UHFFFAOYSA-N
MW335.25 g/mol
LogP0.71
Rot. Bonds

About 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone

2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone (PubChem CID 21130156) has the molecular formula C11H15F6N3O2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone
PubChem CID21130156
Molecular FormulaC11H15F6N3O2
Molecular Weight335.25 g/mol
Exact Mass335.11
IUPAC Name2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone
SMILESCN1CCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F6N3O2/c1-18-2-4-19(8(21)10(12,13)14)6-7-20(5-3-18)9(22)11(15,16)17/h2-7H2,1H3
InChIKeyUMTSFISBPRWZED-UHFFFAOYSA-N
XLogP0.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone (CID 21130156) is 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone is CN1CCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone?
The InChIKey is UMTSFISBPRWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N3O2/c1-18-2-4-19(8(21)10(12,13)14)6-7-20(5-3-18)9(22)11(15,16)17/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone has a molecular weight of 335.25 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-methyl-7-(2,2,2-trifluoroacetyl)-1,4,7-triazonan-1-yl]ethanone is sourced from PubChem (CID 21130156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).