2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine

C13H5Cl2F3N2O2 — CID 20548351

IUPAC2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine
SMILESO=C=Nc1ccc(Oc2ccc(C(F)(F)F)c(Cl)n2)c(Cl)c1
InChIInChI=1S/C13H5Cl2F3N2O2/c14-9-5-7(19-6-21)1-3-10(9)22-11-4-2-8(12(15)20-11)13(16,17)18/h1-5H
InChIKeyUWOFDONFTURSKL-UHFFFAOYSA-N
MW349.10 g/mol
LogP5.17
Rot. Bonds3

About 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine

2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine (PubChem CID 20548351) has the molecular formula C13H5Cl2F3N2O2 and a molecular weight of 349.10 g/mol. Its IUPAC name is 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine
PubChem CID20548351
Molecular FormulaC13H5Cl2F3N2O2
Molecular Weight349.10 g/mol
Exact Mass347.97
IUPAC Name2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine
SMILESO=C=Nc1ccc(Oc2ccc(C(F)(F)F)c(Cl)n2)c(Cl)c1
InChIInChI=1S/C13H5Cl2F3N2O2/c14-9-5-7(19-6-21)1-3-10(9)22-11-4-2-8(12(15)20-11)13(16,17)18/h1-5H
InChIKeyUWOFDONFTURSKL-UHFFFAOYSA-N
XLogP5.17
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.10
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine (CID 20548351) is 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine is O=C=Nc1ccc(Oc2ccc(C(F)(F)F)c(Cl)n2)c(Cl)c1.
What is the InChIKey of 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine?
The InChIKey is UWOFDONFTURSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N2O2/c14-9-5-7(19-6-21)1-3-10(9)22-11-4-2-8(12(15)20-11)13(16,17)18/h1-5H.
What are the key properties of 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine?
2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine has a molecular weight of 349.10 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-chloro-4-isocyanatophenoxy)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 20548351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).