ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C42H28F11N3O6 — CID 87818305

IUPACethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H11F4NO2.C14H9F4NO2.C13H8F3NO2/c1-2-22-14(21)11-7-8-12(15(17,18)19)20-13(11)9-3-5-10(16)6-4-9;1-21-13(20)10-6-7-11(14(16,17)18)19-12(10)8-2-4-9(15)5-3-8;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h3-8H,2H2,1H3;2-7H,1H3;1-7H,(H,18,19)
InChIKeyFJTZSXILCDBOCH-UHFFFAOYSA-N
MW879.68 g/mol
LogP11.24
Rot. Bonds7

About ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87818305) has the molecular formula C42H28F11N3O6 and a molecular weight of 879.68 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87818305
Molecular FormulaC42H28F11N3O6
Molecular Weight879.68 g/mol
Exact Mass879.18
IUPAC Nameethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H11F4NO2.C14H9F4NO2.C13H8F3NO2/c1-2-22-14(21)11-7-8-12(15(17,18)19)20-13(11)9-3-5-10(16)6-4-9;1-21-13(20)10-6-7-11(14(16,17)18)19-12(10)8-2-4-9(15)5-3-8;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h3-8H,2H2,1H3;2-7H,1H3;1-7H,(H,18,19)
InChIKeyFJTZSXILCDBOCH-UHFFFAOYSA-N
XLogP11.24
TPSA128.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.68
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87818305) is ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is FJTZSXILCDBOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2.C14H9F4NO2.C13H8F3NO2/c1-2-22-14(21)11-7-8-12(15(17,18)19)20-13(11)9-3-5-10(16)6-4-9;1-21-13(20)10-6-7-11(14(16,17)18)19-12(10)8-2-4-9(15)5-3-8;14-13(15,16)10-7-6-9(12(18)19)11(17-10)8-4-2-1-3-5-8/h3-8H,2H2,1H3;2-7H,1H3;1-7H,(H,18,19).
What are the key properties of ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 879.68 g/mol, XLogP of 11.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87818305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).