2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate

C64H46Cl3F21N6O12 — CID 173164176

IUPAC2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.CCOC(=O)c1ccc(C(F)(F)F)nc1CCl.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.COC(=O)c1ccc(C(F)(F)F)nc1CCl.O=C(O)c1ccc(C(F)(F)F)nc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)nc1CCl
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2.C10H9ClF3NO2.C9H7ClF3NO2.C8H5ClF3NO2.C8H3F6NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;1-2-17-9(16)6-3-4-8(10(12,13)14)15-7(6)5-11;1-16-8(15)5-2-3-7(9(11,12)13)14-6(5)4-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12;9-7(10,11)4-2-1-3(6(16)17)5(15-4)8(12,13)14/h3-9H,2H2,1H3;2-8H,1H3;3-4H,2,5H2,1H3;2-3H,4H2,1H3;1-2H,3H2,(H,14,15);1-2H,(H,16,17)
InChIKeyUQAWKRRWQKWQDI-UHFFFAOYSA-N
MW1596.42 g/mol
LogP18.49
Rot. Bonds13

About 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate

2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 173164176) has the molecular formula C64H46Cl3F21N6O12 and a molecular weight of 1596.42 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID173164176
Molecular FormulaC64H46Cl3F21N6O12
Molecular Weight1596.42 g/mol
Exact Mass1594.19
IUPAC Name2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.CCOC(=O)c1ccc(C(F)(F)F)nc1CCl.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.COC(=O)c1ccc(C(F)(F)F)nc1CCl.O=C(O)c1ccc(C(F)(F)F)nc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)nc1CCl
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2.C10H9ClF3NO2.C9H7ClF3NO2.C8H5ClF3NO2.C8H3F6NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;1-2-17-9(16)6-3-4-8(10(12,13)14)15-7(6)5-11;1-16-8(15)5-2-3-7(9(11,12)13)14-6(5)4-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12;9-7(10,11)4-2-1-3(6(16)17)5(15-4)8(12,13)14/h3-9H,2H2,1H3;2-8H,1H3;3-4H,2,5H2,1H3;2-3H,4H2,1H3;1-2H,3H2,(H,14,15);1-2H,(H,16,17)
InChIKeyUQAWKRRWQKWQDI-UHFFFAOYSA-N
XLogP18.49
TPSA257.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.42
LogP ≤ 518.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 173164176) is 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.CCOC(=O)c1ccc(C(F)(F)F)nc1CCl.COC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.COC(=O)c1ccc(C(F)(F)F)nc1CCl.O=C(O)c1ccc(C(F)(F)F)nc1C(F)(F)F.O=C(O)c1ccc(C(F)(F)F)nc1CCl.
What is the InChIKey of 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UQAWKRRWQKWQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C14H10F3NO2.C10H9ClF3NO2.C9H7ClF3NO2.C8H5ClF3NO2.C8H3F6NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;1-20-13(19)10-7-8-11(14(15,16)17)18-12(10)9-5-3-2-4-6-9;1-2-17-9(16)6-3-4-8(10(12,13)14)15-7(6)5-11;1-16-8(15)5-2-3-7(9(11,12)13)14-6(5)4-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12;9-7(10,11)4-2-1-3(6(16)17)5(15-4)8(12,13)14/h3-9H,2H2,1H3;2-8H,1H3;3-4H,2,5H2,1H3;2-3H,4H2,1H3;1-2H,3H2,(H,14,15);1-2H,(H,16,17).
What are the key properties of 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1596.42 g/mol, XLogP of 18.49, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 173164176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).