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

C11H13BrFNO2 — CID 117468334

IUPAC2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCC(CN)c1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(5-14)9-7(12)4-8-11(10(9)13)16-3-2-15-8/h4,6H,2-3,5,14H2,1H3
InChIKeyMPDZHYNRSXEIEO-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.42
Rot. Bonds2

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

2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (PubChem CID 117468334) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.

Molecular Properties

Compound Name2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
PubChem CID117468334
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCC(CN)c1c(Br)cc2c(c1F)OCCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(5-14)9-7(12)4-8-11(10(9)13)16-3-2-15-8/h4,6H,2-3,5,14H2,1H3
InChIKeyMPDZHYNRSXEIEO-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
5-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117298493

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The IUPAC name of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (CID 117468334) is 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.
What is the SMILES notation for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The canonical SMILES for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is CC(CN)c1c(Br)cc2c(c1F)OCCO2.
What is the InChIKey of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The InChIKey is MPDZHYNRSXEIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(5-14)9-7(12)4-8-11(10(9)13)16-3-2-15-8/h4,6H,2-3,5,14H2,1H3.
What are the key properties of 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine has a molecular weight of 290.13 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is sourced from PubChem (CID 117468334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).