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

C10H15F3N2O3 — CID 64882021

IUPAC7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-7-4-8(16)14-5-9(17)15(7)2-3-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16)
InChIKeyOOOJCEWKUVQMSA-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.30
Rot. Bonds4

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

7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64882021) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64882021
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-7-4-8(16)14-5-9(17)15(7)2-3-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16)
InChIKeyOOOJCEWKUVQMSA-UHFFFAOYSA-N
XLogP0.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.30
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 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64882021) is 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CC1CC(=O)NCC(=O)N1CCOCC(F)(F)F.
What is the InChIKey of 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is OOOJCEWKUVQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-7-4-8(16)14-5-9(17)15(7)2-3-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16).
What are the key properties of 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 268.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).