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

C10H15F3N2O3 — CID 64882379

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C10H15F3N2O3/c1-7-9(17)15(3-2-8(16)14-7)4-5-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16)
InChIKeyVBZZLHHBGDFUHT-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.30
Rot. Bonds4

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

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64882379) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64882379
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C10H15F3N2O3/c1-7-9(17)15(3-2-8(16)14-7)4-5-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16)
InChIKeyVBZZLHHBGDFUHT-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 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64882379) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is VBZZLHHBGDFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-7-9(17)15(3-2-8(16)14-7)4-5-18-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3-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 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).