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

C13H21F3N2O3 — CID 64881750

IUPAC3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-12(4-2)11(20)18(6-5-10(19)17-12)7-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,19)
InChIKeyFLCNTXQBEYODHA-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.47
Rot. Bonds6

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

3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64881750) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64881750
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-12(4-2)11(20)18(6-5-10(19)17-12)7-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,19)
InChIKeyFLCNTXQBEYODHA-UHFFFAOYSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64881750) is 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is FLCNTXQBEYODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-12(4-2)11(20)18(6-5-10(19)17-12)7-8-21-9-13(14,15)16/h3-9H2,1-2H3,(H,17,19).
What are the key properties of 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3,3-diethyl-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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).