1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone

C13H6ClF4NO2 — CID 133493882

IUPAC1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2c(F)c(F)nc(F)c2F)c(Cl)c1
InChIInChI=1S/C13H6ClF4NO2/c1-5(20)6-2-3-8(7(14)4-6)21-11-9(15)12(17)19-13(18)10(11)16/h2-4H,1H3
InChIKeyHVLYAPZDOSCLPJ-UHFFFAOYSA-N
MW319.64 g/mol
LogP4.29
Rot. Bonds3

About 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone

1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone (PubChem CID 133493882) has the molecular formula C13H6ClF4NO2 and a molecular weight of 319.64 g/mol. Its IUPAC name is 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone
PubChem CID133493882
Molecular FormulaC13H6ClF4NO2
Molecular Weight319.64 g/mol
Exact Mass319.00
IUPAC Name1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2c(F)c(F)nc(F)c2F)c(Cl)c1
InChIInChI=1S/C13H6ClF4NO2/c1-5(20)6-2-3-8(7(14)4-6)21-11-9(15)12(17)19-13(18)10(11)16/h2-4H,1H3
InChIKeyHVLYAPZDOSCLPJ-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone (CID 133493882) is 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone is CC(=O)c1ccc(Oc2c(F)c(F)nc(F)c2F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone?
The InChIKey is HVLYAPZDOSCLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4NO2/c1-5(20)6-2-3-8(7(14)4-6)21-11-9(15)12(17)19-13(18)10(11)16/h2-4H,1H3.
What are the key properties of 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone?
1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone has a molecular weight of 319.64 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]ethanone is sourced from PubChem (CID 133493882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).