1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine

C13H14BrFN2S — CID 55259309

IUPAC1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cscn1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2S/c1-9(10-2-3-13(15)12(14)6-10)16-5-4-11-7-18-8-17-11/h2-3,6-9,16H,4-5H2,1H3
InChIKeySSQZKKNDIXGHSD-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine

1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine (PubChem CID 55259309) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
PubChem CID55259309
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cscn1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2S/c1-9(10-2-3-13(15)12(14)6-10)16-5-4-11-7-18-8-17-11/h2-3,6-9,16H,4-5H2,1H3
InChIKeySSQZKKNDIXGHSD-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine (CID 55259309) is 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine is CC(NCCc1cscn1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine?
The InChIKey is SSQZKKNDIXGHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-9(10-2-3-13(15)12(14)6-10)16-5-4-11-7-18-8-17-11/h2-3,6-9,16H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine?
1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine has a molecular weight of 329.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 55259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).