(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

C13H5Cl5FNO2 — CID 7277844

IUPAC(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl5FNO2/c14-6-2-1-3-7(19)5(6)4-22-13(21)11-9(16)8(15)10(17)12(18)20-11/h1-3H,4H2
InChIKeyRPCZVDGMOQXJGM-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.84
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 7277844) has the molecular formula C13H5Cl5FNO2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID7277844
Molecular FormulaC13H5Cl5FNO2
Molecular Weight403.45 g/mol
Exact Mass400.87
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl5FNO2/c14-6-2-1-3-7(19)5(6)4-22-13(21)11-9(16)8(15)10(17)12(18)20-11/h1-3H,4H2
InChIKeyRPCZVDGMOQXJGM-UHFFFAOYSA-N
XLogP5.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 7277844) is (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(OCc1c(F)cccc1Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is RPCZVDGMOQXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl5FNO2/c14-6-2-1-3-7(19)5(6)4-22-13(21)11-9(16)8(15)10(17)12(18)20-11/h1-3H,4H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 403.45 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 7277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).