3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine

C16H2Br2Cl2F6N2O2 — CID 11836225

IUPAC3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine
SMILESFc1nc(F)c(Cl)c(Oc2cc(Br)c(Br)cc2Oc2c(F)c(F)nc(F)c2Cl)c1F
InChIInChI=1S/C16H2Br2Cl2F6N2O2/c17-3-1-5(29-11-7(19)13(23)27-15(25)9(11)21)6(2-4(3)18)30-12-8(20)14(24)28-16(26)10(12)22/h1-2H
InChIKeyJDFBSBBLGVETCA-UHFFFAOYSA-N
MW598.91 g/mol
LogP7.73
Rot. Bonds4

About 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine

3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine (PubChem CID 11836225) has the molecular formula C16H2Br2Cl2F6N2O2 and a molecular weight of 598.91 g/mol. Its IUPAC name is 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine.

Molecular Properties

Compound Name3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine
PubChem CID11836225
Molecular FormulaC16H2Br2Cl2F6N2O2
Molecular Weight598.91 g/mol
Exact Mass595.78
IUPAC Name3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine
SMILESFc1nc(F)c(Cl)c(Oc2cc(Br)c(Br)cc2Oc2c(F)c(F)nc(F)c2Cl)c1F
InChIInChI=1S/C16H2Br2Cl2F6N2O2/c17-3-1-5(29-11-7(19)13(23)27-15(25)9(11)21)6(2-4(3)18)30-12-8(20)14(24)28-16(26)10(12)22/h1-2H
InChIKeyJDFBSBBLGVETCA-UHFFFAOYSA-N
XLogP7.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine?
The IUPAC name of 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine (CID 11836225) is 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine.
What is the SMILES notation for 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine?
The canonical SMILES for 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine is Fc1nc(F)c(Cl)c(Oc2cc(Br)c(Br)cc2Oc2c(F)c(F)nc(F)c2Cl)c1F.
What is the InChIKey of 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine?
The InChIKey is JDFBSBBLGVETCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H2Br2Cl2F6N2O2/c17-3-1-5(29-11-7(19)13(23)27-15(25)9(11)21)6(2-4(3)18)30-12-8(20)14(24)28-16(26)10(12)22/h1-2H.
What are the key properties of 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine?
3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine has a molecular weight of 598.91 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4,5-dibromo-2-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]phenoxy]-2,5,6-trifluoropyridine is sourced from PubChem (CID 11836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).