6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C15H14BrFN2O2 — CID 83118961

IUPAC6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cn1
InChIInChI=1S/C15H14BrFN2O2/c1-9(12-3-2-10(17)8-18-12)19-13-7-15-14(6-11(13)16)20-4-5-21-15/h2-3,6-9,19H,4-5H2,1H3
InChIKeyYTGOKADHYDAWKY-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.93
Rot. Bonds3

About 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 83118961) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID83118961
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cn1
InChIInChI=1S/C15H14BrFN2O2/c1-9(12-3-2-10(17)8-18-12)19-13-7-15-14(6-11(13)16)20-4-5-21-15/h2-3,6-9,19H,4-5H2,1H3
InChIKeyYTGOKADHYDAWKY-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 83118961) is 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CC(Nc1cc2c(cc1Br)OCCO2)c1ccc(F)cn1.
What is the InChIKey of 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is YTGOKADHYDAWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-9(12-3-2-10(17)8-18-12)19-13-7-15-14(6-11(13)16)20-4-5-21-15/h2-3,6-9,19H,4-5H2,1H3.
What are the key properties of 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 353.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 83118961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).