5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline

C11H9BrF2N2S — CID 102853249

IUPAC5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)c(F)cc1F)c1cncs1
InChIInChI=1S/C11H9BrF2N2S/c1-6(11-4-15-5-17-11)16-10-2-7(12)8(13)3-9(10)14/h2-6,16H,1H3
InChIKeyVUCSPUWHVQZVGD-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.36
Rot. Bonds3

About 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline

5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 102853249) has the molecular formula C11H9BrF2N2S and a molecular weight of 319.17 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
PubChem CID102853249
Molecular FormulaC11H9BrF2N2S
Molecular Weight319.17 g/mol
Exact Mass317.96
IUPAC Name5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)c(F)cc1F)c1cncs1
InChIInChI=1S/C11H9BrF2N2S/c1-6(11-4-15-5-17-11)16-10-2-7(12)8(13)3-9(10)14/h2-6,16H,1H3
InChIKeyVUCSPUWHVQZVGD-UHFFFAOYSA-N
XLogP4.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline (CID 102853249) is 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline is CC(Nc1cc(Br)c(F)cc1F)c1cncs1.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is VUCSPUWHVQZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2S/c1-6(11-4-15-5-17-11)16-10-2-7(12)8(13)3-9(10)14/h2-6,16H,1H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 319.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 102853249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).