1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione

C11H9F3N2O2 — CID 64956628

IUPAC1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2ccc(F)c(F)c2F)C(=O)CN1
InChIInChI=1S/C11H9F3N2O2/c12-6-1-2-7(11(14)10(6)13)16-4-3-8(17)15-5-9(16)18/h1-2H,3-5H2,(H,15,17)
InChIKeyVBUMZHSHASOVIZ-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.96
Rot. Bonds1

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

1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione (PubChem CID 64956628) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione
PubChem CID64956628
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2ccc(F)c(F)c2F)C(=O)CN1
InChIInChI=1S/C11H9F3N2O2/c12-6-1-2-7(11(14)10(6)13)16-4-3-8(17)15-5-9(16)18/h1-2H,3-5H2,(H,15,17)
InChIKeyVBUMZHSHASOVIZ-UHFFFAOYSA-N
XLogP0.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione (CID 64956628) is 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione is O=C1CCN(c2ccc(F)c(F)c2F)C(=O)CN1.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is VBUMZHSHASOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-6-1-2-7(11(14)10(6)13)16-4-3-8(17)15-5-9(16)18/h1-2H,3-5H2,(H,15,17).
What are the key properties of 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione?
1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 258.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64956628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).