1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol

C12H14BrFO3 — CID 117490418

IUPAC1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(c(Br)c1F)OCCCO2
InChIInChI=1S/C12H14BrFO3/c1-7(15)5-8-6-9-12(10(13)11(8)14)17-4-2-3-16-9/h6-7,15H,2-5H2,1H3
InChIKeyYRFKMXJDAXSKPZ-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.67
Rot. Bonds2

About 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol

1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol (PubChem CID 117490418) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
PubChem CID117490418
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(c(Br)c1F)OCCCO2
InChIInChI=1S/C12H14BrFO3/c1-7(15)5-8-6-9-12(10(13)11(8)14)17-4-2-3-16-9/h6-7,15H,2-5H2,1H3
InChIKeyYRFKMXJDAXSKPZ-UHFFFAOYSA-N
XLogP2.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol with MolForge

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Related Compounds

1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117468288
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
1-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117443577
1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol
CID 117114546
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117297581
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158
2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol?
The IUPAC name of 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol (CID 117490418) is 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol.
What is the SMILES notation for 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol?
The canonical SMILES for 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol is CC(O)Cc1cc2c(c(Br)c1F)OCCCO2.
What is the InChIKey of 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol?
The InChIKey is YRFKMXJDAXSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-7(15)5-8-6-9-12(10(13)11(8)14)17-4-2-3-16-9/h6-7,15H,2-5H2,1H3.
What are the key properties of 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol?
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol has a molecular weight of 305.14 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol is sourced from PubChem (CID 117490418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).