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

C13H21F3N2O3 — CID 64884117

IUPAC3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-9(2)11-12(20)18(5-4-10(19)17-11)6-7-21-8-13(14,15)16/h9,11H,3-8H2,1-2H3,(H,17,19)
InChIKeyHALCHOPSUZDOAS-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds6

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

3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64884117) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64884117
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O3/c1-3-9(2)11-12(20)18(5-4-10(19)17-11)6-7-21-8-13(14,15)16/h9,11H,3-8H2,1-2H3,(H,17,19)
InChIKeyHALCHOPSUZDOAS-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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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Related Compounds

3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-2,5-dione
CID 64881308
5-butan-2-yl-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidin-4-one
CID 83264986
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-butan-2-yl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 64881503
3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
CID 82947185
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64884105

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione (CID 64884117) is 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is HALCHOPSUZDOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-9(2)11-12(20)18(5-4-10(19)17-11)6-7-21-8-13(14,15)16/h9,11H,3-8H2,1-2H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 310.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).