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

C23H17ClF6N2O4 — CID 87801731

IUPAC2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1CCl
InChIInChI=1S/C15H12F3NO2.C8H5ClF3NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12/h3-9H,2H2,1H3;1-2H,3H2,(H,14,15)
InChIKeyYGTFGASEUCWIRD-UHFFFAOYSA-N
MW534.84 g/mol
LogP6.48
Rot. Bonds5

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

2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87801731) has the molecular formula C23H17ClF6N2O4 and a molecular weight of 534.84 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87801731
Molecular FormulaC23H17ClF6N2O4
Molecular Weight534.84 g/mol
Exact Mass534.08
IUPAC Name2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1CCl
InChIInChI=1S/C15H12F3NO2.C8H5ClF3NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12/h3-9H,2H2,1H3;1-2H,3H2,(H,14,15)
InChIKeyYGTFGASEUCWIRD-UHFFFAOYSA-N
XLogP6.48
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 87801731) is 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccc1.O=C(O)c1ccc(C(F)(F)F)nc1CCl.
What is the InChIKey of 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YGTFGASEUCWIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C8H5ClF3NO2/c1-2-21-14(20)11-8-9-12(15(16,17)18)19-13(11)10-6-4-3-5-7-10;9-3-5-4(7(14)15)1-2-6(13-5)8(10,11)12/h3-9H,2H2,1H3;1-2H,3H2,(H,14,15).
What are the key properties of 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate?
2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 534.84 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).