3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione

C13H5F3N2O2 — CID 59748651

IUPAC3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(C(F)(F)F)cnc2-c2ncccc21
InChIInChI=1S/C13H5F3N2O2/c14-13(15,16)6-4-8-10(18-5-6)9-7(2-1-3-17-9)11(19)12(8)20/h1-5H
InChIKeyCQZGJQXHPBVNDX-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.54
Rot. Bonds

About 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione

3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione (PubChem CID 59748651) has the molecular formula C13H5F3N2O2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione
PubChem CID59748651
Molecular FormulaC13H5F3N2O2
Molecular Weight278.19 g/mol
Exact Mass278.03
IUPAC Name3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2cc(C(F)(F)F)cnc2-c2ncccc21
InChIInChI=1S/C13H5F3N2O2/c14-13(15,16)6-4-8-10(18-5-6)9-7(2-1-3-17-9)11(19)12(8)20/h1-5H
InChIKeyCQZGJQXHPBVNDX-UHFFFAOYSA-N
XLogP2.54
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(trifluoromethyl)-1,10-phenanthroline-5,6-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 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione?
The IUPAC name of 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione (CID 59748651) is 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione.
What is the SMILES notation for 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione?
The canonical SMILES for 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione is O=C1C(=O)c2cc(C(F)(F)F)cnc2-c2ncccc21.
What is the InChIKey of 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione?
The InChIKey is CQZGJQXHPBVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N2O2/c14-13(15,16)6-4-8-10(18-5-6)9-7(2-1-3-17-9)11(19)12(8)20/h1-5H.
What are the key properties of 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione?
3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione has a molecular weight of 278.19 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,10-phenanthroline-5,6-dione is sourced from PubChem (CID 59748651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).