9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid

C22H12F3NO3 — CID 632623

IUPAC9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)c3ccccn3)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C22H12F3NO3/c23-22(24,25)14-6-7-15-17(11-14)16-10-13(21(28)29)5-4-12(16)9-18(15)20(27)19-3-1-2-8-26-19/h1-11H,(H,28,29)
InChIKeyIZFDLHPKUFCCJA-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.34
Rot. Bonds3

About 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid

9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid (PubChem CID 632623) has the molecular formula C22H12F3NO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid
PubChem CID632623
Molecular FormulaC22H12F3NO3
Molecular Weight395.34 g/mol
Exact Mass395.08
IUPAC Name9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)c3ccccn3)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C22H12F3NO3/c23-22(24,25)14-6-7-15-17(11-14)16-10-13(21(28)29)5-4-12(16)9-18(15)20(27)19-3-1-2-8-26-19/h1-11H,(H,28,29)
InChIKeyIZFDLHPKUFCCJA-UHFFFAOYSA-N
XLogP5.34
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid?
The IUPAC name of 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid (CID 632623) is 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid.
What is the SMILES notation for 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid?
The canonical SMILES for 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid is O=C(O)c1ccc2cc(C(=O)c3ccccn3)c3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid?
The InChIKey is IZFDLHPKUFCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NO3/c23-22(24,25)14-6-7-15-17(11-14)16-10-13(21(28)29)5-4-12(16)9-18(15)20(27)19-3-1-2-8-26-19/h1-11H,(H,28,29).
What are the key properties of 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid?
9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid has a molecular weight of 395.34 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridine-2-carbonyl)-6-(trifluoromethyl)phenanthrene-3-carboxylic acid is sourced from PubChem (CID 632623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).