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

C11H13BrFNO2 — CID 117468288

IUPAC1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCC(N)Cc1cc2c(c(Br)c1F)OCCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(14)4-7-5-8-11(9(12)10(7)13)16-3-2-15-8/h5-6H,2-4,14H2,1H3
InChIKeyMSOYCGSOMPWHIC-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.25
Rot. Bonds2

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

1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (PubChem CID 117468288) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
PubChem CID117468288
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCC(N)Cc1cc2c(c(Br)c1F)OCCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(14)4-7-5-8-11(9(12)10(7)13)16-3-2-15-8/h5-6H,2-4,14H2,1H3
InChIKeyMSOYCGSOMPWHIC-UHFFFAOYSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The IUPAC name of 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (CID 117468288) is 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is CC(N)Cc1cc2c(c(Br)c1F)OCCO2.
What is the InChIKey of 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The InChIKey is MSOYCGSOMPWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(14)4-7-5-8-11(9(12)10(7)13)16-3-2-15-8/h5-6H,2-4,14H2,1H3.
What are the key properties of 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine has a molecular weight of 290.13 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is sourced from PubChem (CID 117468288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).