1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone

C12H21F3N2O2 — CID 63827521

IUPAC1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone
SMILESO=C(CNCCOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)10-19-8-5-16-9-11(18)17-6-3-1-2-4-7-17/h16H,1-10H2
InChIKeyXLLFEZDWPJKAPP-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.56
Rot. Bonds6

About 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone

1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone (PubChem CID 63827521) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone
PubChem CID63827521
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone
SMILESO=C(CNCCOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)10-19-8-5-16-9-11(18)17-6-3-1-2-4-7-17/h16H,1-10H2
InChIKeyXLLFEZDWPJKAPP-UHFFFAOYSA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone (CID 63827521) is 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone is O=C(CNCCOCC(F)(F)F)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone?
The InChIKey is XLLFEZDWPJKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)10-19-8-5-16-9-11(18)17-6-3-1-2-4-7-17/h16H,1-10H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone?
1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone has a molecular weight of 282.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanone is sourced from PubChem (CID 63827521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).