2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone

C10H10BrFO3 — CID 156693471

IUPAC2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CBr)C1C=CC2=C(OCCO2)C1F
InChIInChI=1S/C10H10BrFO3/c11-5-7(13)6-1-2-8-10(9(6)12)15-4-3-14-8/h1-2,6,9H,3-5H2
InChIKeyNBVQUMCNUHIYEL-UHFFFAOYSA-N
MW277.09 g/mol
LogP1.73
Rot. Bonds2

About 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone

2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 156693471) has the molecular formula C10H10BrFO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID156693471
Molecular FormulaC10H10BrFO3
Molecular Weight277.09 g/mol
Exact Mass275.98
IUPAC Name2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CBr)C1C=CC2=C(OCCO2)C1F
InChIInChI=1S/C10H10BrFO3/c11-5-7(13)6-1-2-8-10(9(6)12)15-4-3-14-8/h1-2,6,9H,3-5H2
InChIKeyNBVQUMCNUHIYEL-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693452
2-Bromo-1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 88207288
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 147314799
1-(6-Bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 156787245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone (CID 156693471) is 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone is O=C(CBr)C1C=CC2=C(OCCO2)C1F.
What is the InChIKey of 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is NBVQUMCNUHIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3/c11-5-7(13)6-1-2-8-10(9(6)12)15-4-3-14-8/h1-2,6,9H,3-5H2.
What are the key properties of 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone?
2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 277.09 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 156693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).