1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone

C13H8Br2FNO2 — CID 129188244

IUPAC1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1cnc(Br)c(Br)c1
InChIInChI=1S/C13H8Br2FNO2/c1-7(18)12-10(16)3-2-4-11(12)19-8-5-9(14)13(15)17-6-8/h2-6H,1H3
InChIKeyTUIPOUKMTOPRON-UHFFFAOYSA-N
MW389.02 g/mol
LogP4.74
Rot. Bonds3

About 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone

1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone (PubChem CID 129188244) has the molecular formula C13H8Br2FNO2 and a molecular weight of 389.02 g/mol. Its IUPAC name is 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone
PubChem CID129188244
Molecular FormulaC13H8Br2FNO2
Molecular Weight389.02 g/mol
Exact Mass386.89
IUPAC Name1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1Oc1cnc(Br)c(Br)c1
InChIInChI=1S/C13H8Br2FNO2/c1-7(18)12-10(16)3-2-4-11(12)19-8-5-9(14)13(15)17-6-8/h2-6H,1H3
InChIKeyTUIPOUKMTOPRON-UHFFFAOYSA-N
XLogP4.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.02
LogP ≤ 54.74
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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Related Compounds

1-[2-(3-bromo-4-fluorophenoxy)-6-fluorophenyl]ethanone
CID 83235123
1-(2-fluoro-6-quinolin-3-yloxyphenyl)ethanone
CID 107387266
1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
2,3-dibromo-5-[3-fluoro-2-(1-methoxyethyl)phenoxy]pyridine
CID 129188268
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
CID 158943354
CID 158943354
2-[(3,5-dibromo-2-pyridinyl)oxy]-6-fluorobenzoic acid
CID 107016399
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
1-[2-fluoro-6-(8-fluoroquinolin-3-yl)oxyphenyl]-2-hydroxypropan-1-one
CID 123839241
1-[2-(4-chloro-3-ethylphenoxy)-6-fluorophenyl]ethanone
CID 43247767
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859
1-[2-(4-ethyl-2-methoxyphenoxy)-6-fluorophenyl]ethanone
CID 107665218

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone (CID 129188244) is 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1Oc1cnc(Br)c(Br)c1.
What is the InChIKey of 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone?
The InChIKey is TUIPOUKMTOPRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO2/c1-7(18)12-10(16)3-2-4-11(12)19-8-5-9(14)13(15)17-6-8/h2-6H,1H3.
What are the key properties of 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone?
1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone has a molecular weight of 389.02 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone is sourced from PubChem (CID 129188244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).