2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane

C9H11BrFNO3 — CID 170702490

IUPAC2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane
SMILESCC.O=C(O)COc1nc(Br)ccc1F
InChIInChI=1S/C7H5BrFNO3.C2H6/c8-5-2-1-4(9)7(10-5)13-3-6(11)12;1-2/h1-2H,3H2,(H,11,12);1-2H3
InChIKeyDIOLKPQHIJDHMR-UHFFFAOYSA-N
MW280.09 g/mol
LogP2.47
Rot. Bonds3

About 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane

2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane (PubChem CID 170702490) has the molecular formula C9H11BrFNO3 and a molecular weight of 280.09 g/mol. Its IUPAC name is 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane.

Molecular Properties

Compound Name2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane
PubChem CID170702490
Molecular FormulaC9H11BrFNO3
Molecular Weight280.09 g/mol
Exact Mass278.99
IUPAC Name2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane
SMILESCC.O=C(O)COc1nc(Br)ccc1F
InChIInChI=1S/C7H5BrFNO3.C2H6/c8-5-2-1-4(9)7(10-5)13-3-6(11)12;1-2/h1-2H,3H2,(H,11,12);1-2H3
InChIKeyDIOLKPQHIJDHMR-UHFFFAOYSA-N
XLogP2.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane?
The IUPAC name of 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane (CID 170702490) is 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane.
What is the SMILES notation for 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane?
The canonical SMILES for 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane is CC.O=C(O)COc1nc(Br)ccc1F.
What is the InChIKey of 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane?
The InChIKey is DIOLKPQHIJDHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO3.C2H6/c8-5-2-1-4(9)7(10-5)13-3-6(11)12;1-2/h1-2H,3H2,(H,11,12);1-2H3.
What are the key properties of 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane?
2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane has a molecular weight of 280.09 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane is sourced from PubChem (CID 170702490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).