3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione

C12H19F3N2O3 — CID 64882463

IUPAC3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O3/c1-3-9-11(19)17(8(2)6-10(18)16-9)4-5-20-7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyACDWAXBUQHXLIX-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.08
Rot. Bonds5

About 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione

3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64882463) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64882463
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O3/c1-3-9-11(19)17(8(2)6-10(18)16-9)4-5-20-7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18)
InChIKeyACDWAXBUQHXLIX-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.08
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-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64882463) is 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CCC1NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is ACDWAXBUQHXLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-9-11(19)17(8(2)6-10(18)16-9)4-5-20-7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,18).
What are the key properties of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 296.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).