3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine

C11H13BrFNO2 — CID 117468293

IUPAC3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(CCN)c1c(Br)cc2c(c1F)OCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(2-3-14)9-7(12)4-8-11(10(9)13)16-5-15-8/h4,6H,2-3,5,14H2,1H3
InChIKeyARSVUFVRSSCSFB-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.77
Rot. Bonds3

About 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine

3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117468293) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117468293
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCC(CCN)c1c(Br)cc2c(c1F)OCO2
InChIInChI=1S/C11H13BrFNO2/c1-6(2-3-14)9-7(12)4-8-11(10(9)13)16-5-15-8/h4,6H,2-3,5,14H2,1H3
InChIKeyARSVUFVRSSCSFB-UHFFFAOYSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117354821
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117441593
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
CID 117398360
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117323253

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine (CID 117468293) is 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine is CC(CCN)c1c(Br)cc2c(c1F)OCO2.
What is the InChIKey of 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is ARSVUFVRSSCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(2-3-14)9-7(12)4-8-11(10(9)13)16-5-15-8/h4,6H,2-3,5,14H2,1H3.
What are the key properties of 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine?
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 290.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117468293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).