9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid

C20H13F3N2O2 — CID 117073619

IUPAC9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIInChI=1S/C18H12N2.C2HF3O2/c1-2-4-13(5-3-1)15-10-16-17-12-19-9-8-14(17)6-7-18(16)20-11-15;3-2(4,5)1(6)7/h1-12H;(H,6,7)
InChIKeyIBRKMZLPGTYBMM-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.08
Rot. Bonds1

About 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid

9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid (PubChem CID 117073619) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid
PubChem CID117073619
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIInChI=1S/C18H12N2.C2HF3O2/c1-2-4-13(5-3-1)15-10-16-17-12-19-9-8-14(17)6-7-18(16)20-11-15;3-2(4,5)1(6)7/h1-12H;(H,6,7)
InChIKeyIBRKMZLPGTYBMM-UHFFFAOYSA-N
XLogP5.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2,5-Dimethyl-3-(4-quinolinyl)-1h-indole-1-acetic acid
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2-(3-(8-fluoroquinolin-4-yl)-2,5-dimethyl-1H-indol-1-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid (CID 117073619) is 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1.
What is the InChIKey of 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The InChIKey is IBRKMZLPGTYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2.C2HF3O2/c1-2-4-13(5-3-1)15-10-16-17-12-19-9-8-14(17)6-7-18(16)20-11-15;3-2(4,5)1(6)7/h1-12H;(H,6,7).
What are the key properties of 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid has a molecular weight of 370.33 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).