3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione

C11H17F3N2O3 — CID 64883051

IUPAC3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O3/c1-2-8-10(18)16(4-3-9(17)15-8)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,17)
InChIKeyYELQBKJNYWFEOE-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.69
Rot. Bonds5

About 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione

3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64883051) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64883051
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O3/c1-2-8-10(18)16(4-3-9(17)15-8)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,17)
InChIKeyYELQBKJNYWFEOE-UHFFFAOYSA-N
XLogP0.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.69
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 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64883051) is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is YELQBKJNYWFEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-2-8-10(18)16(4-3-9(17)15-8)5-6-19-7-11(12,13)14/h8H,2-7H2,1H3,(H,15,17).
What are the key properties of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 282.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).