methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate

C14H5Cl5F3NO2 — CID 134633989

IUPACmethyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-5(23-6(3-4)14(20,21)22)7-8(15)10(17)12(19)11(18)9(7)16/h2-3H,1H3
InChIKeyGWFYUIJDSAJTNU-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.82
Rot. Bonds2

About methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate

methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134633989) has the molecular formula C14H5Cl5F3NO2 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134633989
Molecular FormulaC14H5Cl5F3NO2
Molecular Weight453.46 g/mol
Exact Mass450.87
IUPAC Namemethyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-5(23-6(3-4)14(20,21)22)7-8(15)10(17)12(19)11(18)9(7)16/h2-3H,1H3
InChIKeyGWFYUIJDSAJTNU-UHFFFAOYSA-N
XLogP6.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate (CID 134633989) is methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is GWFYUIJDSAJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-5(23-6(3-4)14(20,21)22)7-8(15)10(17)12(19)11(18)9(7)16/h2-3H,1H3.
What are the key properties of methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate?
methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134633989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).