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

C13H21F3N2O3 — CID 64883064

IUPAC3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-4-12(3)11(20)18(9(2)7-10(19)17-12)5-6-21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyQHBAXPFRMLFYQP-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.47
Rot. Bonds5

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

3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64883064) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64883064
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-4-12(3)11(20)18(9(2)7-10(19)17-12)5-6-21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyQHBAXPFRMLFYQP-UHFFFAOYSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.47
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-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64883064) is 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is QHBAXPFRMLFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-4-12(3)11(20)18(9(2)7-10(19)17-12)5-6-21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19).
What are the key properties of 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 310.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).