2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine

C12H13BrFNO2 — CID 117486174

IUPAC2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
SMILESFc1c(Br)cc2c(c1C1CCCCN1)OCO2
InChIInChI=1S/C12H13BrFNO2/c13-7-5-9-12(17-6-16-9)10(11(7)14)8-3-1-2-4-15-8/h5,8,15H,1-4,6H2
InChIKeyHYBFRUKKDJPRCC-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.13
Rot. Bonds1

About 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine

2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine (PubChem CID 117486174) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
PubChem CID117486174
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
SMILESFc1c(Br)cc2c(c1C1CCCCN1)OCO2
InChIInChI=1S/C12H13BrFNO2/c13-7-5-9-12(17-6-16-9)10(11(7)14)8-3-1-2-4-15-8/h5,8,15H,1-4,6H2
InChIKeyHYBFRUKKDJPRCC-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117385569
7-fluoro-5-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385570
2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117480024
4-bromo-3-fluoro-6-methoxy-2-piperidin-2-ylphenol
CID 117489094
5-bromo-3-fluoro-4-piperidin-2-ylbenzene-1,2-diol
CID 117468272
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
5-fluoro-7-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385564
2-(3-bromo-2-fluoro-6-methoxyphenyl)piperidine
CID 84814358
2-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117385693
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117319502
2-(3-bromo-4,5-difluorophenyl)pyrrolidine
CID 117409353
2-(3-bromo-5-fluoro-2-methoxy-6-methylphenyl)piperidine
CID 117486587

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine?
The IUPAC name of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine (CID 117486174) is 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine.
What is the SMILES notation for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine?
The canonical SMILES for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine is Fc1c(Br)cc2c(c1C1CCCCN1)OCO2.
What is the InChIKey of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine?
The InChIKey is HYBFRUKKDJPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-7-5-9-12(17-6-16-9)10(11(7)14)8-3-1-2-4-15-8/h5,8,15H,1-4,6H2.
What are the key properties of 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine?
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine has a molecular weight of 302.14 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine is sourced from PubChem (CID 117486174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).