2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

C11H18F3N3O2 — CID 55010051

IUPAC2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H18F3N3O2/c1-2-16(8-11(12,13)14)9(18)10(19)17-6-3-4-15-5-7-17/h15H,2-8H2,1H3
InChIKeyYVLIMPPYUCXUCL-UHFFFAOYSA-N
MW281.28 g/mol
LogP0.22
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55010051) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55010051
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H18F3N3O2/c1-2-16(8-11(12,13)14)9(18)10(19)17-6-3-4-15-5-7-17/h15H,2-8H2,1H3
InChIKeyYVLIMPPYUCXUCL-UHFFFAOYSA-N
XLogP0.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (CID 55010051) is 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is CCN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YVLIMPPYUCXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-2-16(8-11(12,13)14)9(18)10(19)17-6-3-4-15-5-7-17/h15H,2-8H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 281.28 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-ethyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55010051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).