2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone

C20H13BrF2O4 — CID 163687488

IUPAC2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone
SMILESCC(=O)c1ccc2oc(F)cc2c1.O=C(CBr)c1ccc2oc(F)cc2c1
InChIInChI=1S/C10H6BrFO2.C10H7FO2/c11-5-8(13)6-1-2-9-7(3-6)4-10(12)14-9;1-6(12)7-2-3-9-8(4-7)5-10(11)13-9/h1-4H,5H2;2-5H,1H3
InChIKeyJQCHAPIVKLSYHF-UHFFFAOYSA-N
MW435.22 g/mol
LogP5.92
Rot. Bonds3

About 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone

2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone (PubChem CID 163687488) has the molecular formula C20H13BrF2O4 and a molecular weight of 435.22 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone
PubChem CID163687488
Molecular FormulaC20H13BrF2O4
Molecular Weight435.22 g/mol
Exact Mass434.00
IUPAC Name2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone
SMILESCC(=O)c1ccc2oc(F)cc2c1.O=C(CBr)c1ccc2oc(F)cc2c1
InChIInChI=1S/C10H6BrFO2.C10H7FO2/c11-5-8(13)6-1-2-9-7(3-6)4-10(12)14-9;1-6(12)7-2-3-9-8(4-7)5-10(11)13-9/h1-4H,5H2;2-5H,1H3
InChIKeyJQCHAPIVKLSYHF-UHFFFAOYSA-N
XLogP5.92
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.22
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone (CID 163687488) is 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone is CC(=O)c1ccc2oc(F)cc2c1.O=C(CBr)c1ccc2oc(F)cc2c1.
What is the InChIKey of 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone?
The InChIKey is JQCHAPIVKLSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFO2.C10H7FO2/c11-5-8(13)6-1-2-9-7(3-6)4-10(12)14-9;1-6(12)7-2-3-9-8(4-7)5-10(11)13-9/h1-4H,5H2;2-5H,1H3.
What are the key properties of 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone?
2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone has a molecular weight of 435.22 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-1-benzofuran-5-yl)ethanone;1-(2-fluoro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 163687488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).