2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione

C14H8F3NO3 — CID 20686257

IUPAC2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F
InChIInChI=1S/C14H8F3NO3/c15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2
InChIKeyOVNBDTFPHSNKRR-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.93
Rot. Bonds2

About 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione

2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 20686257) has the molecular formula C14H8F3NO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID20686257
Molecular FormulaC14H8F3NO3
Molecular Weight295.22 g/mol
Exact Mass295.05
IUPAC Name2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F
InChIInChI=1S/C14H8F3NO3/c15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2
InChIKeyOVNBDTFPHSNKRR-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione (CID 20686257) is 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OVNBDTFPHSNKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3/c15-14(16,17)7-21-18-12(19)9-5-1-3-8-4-2-6-10(11(8)9)13(18)20/h1-6H,7H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione?
2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 295.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 20686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).