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

C11H12BrFO3 — CID 117470159

IUPAC3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESOCCCc1c(F)cc2c(c1Br)OCCO2
InChIInChI=1S/C11H12BrFO3/c12-10-7(2-1-3-14)8(13)6-9-11(10)16-5-4-15-9/h6,14H,1-5H2
InChIKeyGRBBKSHUXMZBAL-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.28
Rot. Bonds3

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

3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (PubChem CID 117470159) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
PubChem CID117470159
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESOCCCc1c(F)cc2c(c1Br)OCCO2
InChIInChI=1S/C11H12BrFO3/c12-10-7(2-1-3-14)8(13)6-9-11(10)16-5-4-15-9/h6,14H,1-5H2
InChIKeyGRBBKSHUXMZBAL-UHFFFAOYSA-N
XLogP2.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117411650
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711
2-amino-2-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117471433
3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
CID 117416400
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
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 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The IUPAC name of 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (CID 117470159) is 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.
What is the SMILES notation for 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The canonical SMILES for 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is OCCCc1c(F)cc2c(c1Br)OCCO2.
What is the InChIKey of 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The InChIKey is GRBBKSHUXMZBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c12-10-7(2-1-3-14)8(13)6-9-11(10)16-5-4-15-9/h6,14H,1-5H2.
What are the key properties of 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol has a molecular weight of 291.12 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is sourced from PubChem (CID 117470159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).