2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine

C16H11F4NO2 — CID 89309089

IUPAC2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine
SMILESC=COc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C16H11F4NO2/c1-2-22-11-4-6-14(21-8-11)16(19,20)15(9-23-15)12-5-3-10(17)7-13(12)18/h2-8H,1,9H2
InChIKeyZBRXBAWFCBMFIT-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.90
Rot. Bonds5

About 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine

2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine (PubChem CID 89309089) has the molecular formula C16H11F4NO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine
PubChem CID89309089
Molecular FormulaC16H11F4NO2
Molecular Weight325.26 g/mol
Exact Mass325.07
IUPAC Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine
SMILESC=COc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C16H11F4NO2/c1-2-22-11-4-6-14(21-8-11)16(19,20)15(9-23-15)12-5-3-10(17)7-13(12)18/h2-8H,1,9H2
InChIKeyZBRXBAWFCBMFIT-UHFFFAOYSA-N
XLogP3.90
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine (CID 89309089) is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine is C=COc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine?
The InChIKey is ZBRXBAWFCBMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2/c1-2-22-11-4-6-14(21-8-11)16(19,20)15(9-23-15)12-5-3-10(17)7-13(12)18/h2-8H,1,9H2.
What are the key properties of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine?
2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine has a molecular weight of 325.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-ethenoxypyridine is sourced from PubChem (CID 89309089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).