2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine

C13H8ClFN2O2 — CID 14624570

IUPAC2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine
SMILESO=C=Nc1cc(OCc2ccccn2)c(Cl)cc1F
InChIInChI=1S/C13H8ClFN2O2/c14-10-5-11(15)12(17-8-18)6-13(10)19-7-9-3-1-2-4-16-9/h1-6H,7H2
InChIKeyPLUFRTYFRZIFSA-UHFFFAOYSA-N
MW278.67 g/mol
LogP3.42
Rot. Bonds4

About 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine

2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine (PubChem CID 14624570) has the molecular formula C13H8ClFN2O2 and a molecular weight of 278.67 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine.

Molecular Properties

Compound Name2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine
PubChem CID14624570
Molecular FormulaC13H8ClFN2O2
Molecular Weight278.67 g/mol
Exact Mass278.03
IUPAC Name2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine
SMILESO=C=Nc1cc(OCc2ccccn2)c(Cl)cc1F
InChIInChI=1S/C13H8ClFN2O2/c14-10-5-11(15)12(17-8-18)6-13(10)19-7-9-3-1-2-4-16-9/h1-6H,7H2
InChIKeyPLUFRTYFRZIFSA-UHFFFAOYSA-N
XLogP3.42
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine?
The IUPAC name of 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine (CID 14624570) is 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine.
What is the SMILES notation for 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine?
The canonical SMILES for 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine is O=C=Nc1cc(OCc2ccccn2)c(Cl)cc1F.
What is the InChIKey of 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine?
The InChIKey is PLUFRTYFRZIFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O2/c14-10-5-11(15)12(17-8-18)6-13(10)19-7-9-3-1-2-4-16-9/h1-6H,7H2.
What are the key properties of 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine?
2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine has a molecular weight of 278.67 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluoro-5-isocyanatophenoxy)methyl]pyridine is sourced from PubChem (CID 14624570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).