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

C12H19F3N2O2 — CID 64883620

IUPAC3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)9-10(19)17(6-4-8(18)16-9)7-5-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,18)
InChIKeyZXWCPHBBYBYAPY-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.70
Rot. Bonds2

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

3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64883620) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64883620
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(CCC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)9-10(19)17(6-4-8(18)16-9)7-5-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,18)
InChIKeyZXWCPHBBYBYAPY-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64883620) is 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(CCC(F)(F)F)C1=O.
What is the InChIKey of 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is ZXWCPHBBYBYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(2,3)9-10(19)17(6-4-8(18)16-9)7-5-12(13,14)15/h9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).