7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C12H9F3N2O3 — CID 43338769

IUPAC7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(C(=O)CC(F)(F)F)ccc2N1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-9(18)6-1-2-7-8(3-6)17-11(20)4-10(19)16-7/h1-3H,4-5H2,(H,16,19)(H,17,20)
InChIKeyZQGBJLUNZKFSQI-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.10
Rot. Bonds2

About 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 43338769) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID43338769
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(C(=O)CC(F)(F)F)ccc2N1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-9(18)6-1-2-7-8(3-6)17-11(20)4-10(19)16-7/h1-3H,4-5H2,(H,16,19)(H,17,20)
InChIKeyZQGBJLUNZKFSQI-UHFFFAOYSA-N
XLogP2.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 43338769) is 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(C(=O)CC(F)(F)F)ccc2N1.
What is the InChIKey of 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is ZQGBJLUNZKFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)5-9(18)6-1-2-7-8(3-6)17-11(20)4-10(19)16-7/h1-3H,4-5H2,(H,16,19)(H,17,20).
What are the key properties of 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 286.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 43338769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).