3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

C11H17F3N2O2 — CID 64881976

IUPAC3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2/c1-3-7(2)9-10(18)16(6-11(12,13)14)5-4-8(17)15-9/h7,9H,3-6H2,1-2H3,(H,15,17)
InChIKeyJYDDCESNEBOCKC-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.31
Rot. Bonds3

About 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881976) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
PubChem CID64881976
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2/c1-3-7(2)9-10(18)16(6-11(12,13)14)5-4-8(17)15-9/h7,9H,3-6H2,1-2H3,(H,15,17)
InChIKeyJYDDCESNEBOCKC-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione (CID 64881976) is 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
The InChIKey is JYDDCESNEBOCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-3-7(2)9-10(18)16(6-11(12,13)14)5-4-8(17)15-9/h7,9H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione has a molecular weight of 266.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).