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

C13H5Cl5F3NO — CID 134620758

IUPAC2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)(F)F)cn1
InChIInChI=1S/C13H5Cl5F3NO/c1-23-6-2-4(5(3-22-6)13(19,20)21)7-8(14)10(16)12(18)11(17)9(7)15/h2-3H,1H3
InChIKeyAJFALVVBZCOJDW-UHFFFAOYSA-N
MW425.45 g/mol
LogP7.04
Rot. Bonds2

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

2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine (PubChem CID 134620758) has the molecular formula C13H5Cl5F3NO and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine
PubChem CID134620758
Molecular FormulaC13H5Cl5F3NO
Molecular Weight425.45 g/mol
Exact Mass422.88
IUPAC Name2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine
SMILESCOc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)(F)F)cn1
InChIInChI=1S/C13H5Cl5F3NO/c1-23-6-2-4(5(3-22-6)13(19,20)21)7-8(14)10(16)12(18)11(17)9(7)15/h2-3H,1H3
InChIKeyAJFALVVBZCOJDW-UHFFFAOYSA-N
XLogP7.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine (CID 134620758) is 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine is COc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(C(F)(F)F)cn1.
What is the InChIKey of 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is AJFALVVBZCOJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl5F3NO/c1-23-6-2-4(5(3-22-6)13(19,20)21)7-8(14)10(16)12(18)11(17)9(7)15/h2-3H,1H3.
What are the key properties of 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine?
2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 425.45 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134620758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).