3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

C11H17F3N2O2 — CID 64882107

IUPAC3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2/c1-4-10(3)9(18)16(6-11(12,13)14)7(2)5-8(17)15-10/h7H,4-6H2,1-3H3,(H,15,17)
InChIKeyJLAALGCZBSODRM-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.45
Rot. Bonds2

About 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882107) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
PubChem CID64882107
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(CC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2/c1-4-10(3)9(18)16(6-11(12,13)14)7(2)5-8(17)15-10/h7H,4-6H2,1-3H3,(H,15,17)
InChIKeyJLAALGCZBSODRM-UHFFFAOYSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (CID 64882107) is 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(CC(F)(F)F)C1=O.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The InChIKey is JLAALGCZBSODRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-4-10(3)9(18)16(6-11(12,13)14)7(2)5-8(17)15-10/h7H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione has a molecular weight of 266.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).