1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol

C11H12BrFO3 — CID 117470076

IUPAC1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
SMILESCC(O)Cc1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H12BrFO3/c1-6(14)4-7-8(12)5-9-11(10(7)13)16-3-2-15-9/h5-6,14H,2-4H2,1H3
InChIKeyJRVIUPDKCXJHEC-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.28
Rot. Bonds2

About 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol

1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol (PubChem CID 117470076) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
PubChem CID117470076
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
SMILESCC(O)Cc1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H12BrFO3/c1-6(14)4-7-8(12)5-9-11(10(7)13)16-3-2-15-9/h5-6,14H,2-4H2,1H3
InChIKeyJRVIUPDKCXJHEC-UHFFFAOYSA-N
XLogP2.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol with MolForge

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Related Compounds

8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117484960
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117297581
N-[(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486448
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
1-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117443577

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The IUPAC name of 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol (CID 117470076) is 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol.
What is the SMILES notation for 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The canonical SMILES for 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol is CC(O)Cc1c(Br)cc2c(c1F)OCCO2.
What is the InChIKey of 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
The InChIKey is JRVIUPDKCXJHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-6(14)4-7-8(12)5-9-11(10(7)13)16-3-2-15-9/h5-6,14H,2-4H2,1H3.
What are the key properties of 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol?
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol has a molecular weight of 291.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol is sourced from PubChem (CID 117470076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).