3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

C12H19F3N2O2 — CID 64882066

IUPAC3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-7-5-8(18)16-9(11(2,3)4)10(19)17(7)6-12(13,14)15/h7,9H,5-6H2,1-4H3,(H,16,18)
InChIKeyXPTKOTFUSGQJNW-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.70
Rot. Bonds1

About 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882066) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
PubChem CID64882066
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-7-5-8(18)16-9(11(2,3)4)10(19)17(7)6-12(13,14)15/h7,9H,5-6H2,1-4H3,(H,16,18)
InChIKeyXPTKOTFUSGQJNW-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (CID 64882066) is 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C(C)(C)C)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The InChIKey is XPTKOTFUSGQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-7-5-8(18)16-9(11(2,3)4)10(19)17(7)6-12(13,14)15/h7,9H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).