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

C14H5Cl5F3NO2 — CID 134635581

IUPACmethyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc1C(F)(F)F
InChIInChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-3-5(23-12(4)14(20,21)22)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3
InChIKeyIXPCIELBEXWXTJ-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.82
Rot. Bonds2

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

methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134635581) has the molecular formula C14H5Cl5F3NO2 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134635581
Molecular FormulaC14H5Cl5F3NO2
Molecular Weight453.46 g/mol
Exact Mass450.87
IUPAC Namemethyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc1C(F)(F)F
InChIInChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-3-5(23-12(4)14(20,21)22)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3
InChIKeyIXPCIELBEXWXTJ-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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Related Compounds

methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 134633989
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
CID 134637790
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 5-amino-6-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134684977

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 134635581) is methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc1C(F)(F)F.
What is the InChIKey of methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IXPCIELBEXWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl5F3NO2/c1-25-13(24)4-2-3-5(23-12(4)14(20,21)22)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3.
What are the key properties of methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-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 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134635581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).