3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione

C12H19F3N2O2 — CID 64883292

IUPAC3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-3-11(4-2)10(19)17(7-5-9(18)16-11)8-6-12(13,14)15/h3-8H2,1-2H3,(H,16,18)
InChIKeyTZBLERSKKBCHME-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.85
Rot. Bonds4

About 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione

3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64883292) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64883292
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-3-11(4-2)10(19)17(7-5-9(18)16-11)8-6-12(13,14)15/h3-8H2,1-2H3,(H,16,18)
InChIKeyTZBLERSKKBCHME-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64883292) is 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CCC(F)(F)F)C1=O.
What is the InChIKey of 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is TZBLERSKKBCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-3-11(4-2)10(19)17(7-5-9(18)16-11)8-6-12(13,14)15/h3-8H2,1-2H3,(H,16,18).
What are the key properties of 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).