6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine

C9H8BrFO2 — CID 177148105

IUPAC6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC1COc2cc(Br)c(F)cc2O1
InChIInChI=1S/C9H8BrFO2/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5H,4H2,1H3
InChIKeyDYSILCAVOLEJBH-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.75
Rot. Bonds

About 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine

6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 177148105) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID177148105
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCC1COc2cc(Br)c(F)cc2O1
InChIInChI=1S/C9H8BrFO2/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5H,4H2,1H3
InChIKeyDYSILCAVOLEJBH-UHFFFAOYSA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine (CID 177148105) is 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine is CC1COc2cc(Br)c(F)cc2O1.
What is the InChIKey of 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DYSILCAVOLEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5H,4H2,1H3.
What are the key properties of 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 247.06 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 177148105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).