5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine

C13H8BrFN2OS — CID 66197946

IUPAC5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2sccc2Br)c1-c1ccc(F)cc1
InChIInChI=1S/C13H8BrFN2OS/c14-9-5-6-19-12(9)11-10(13(16)17-18-11)7-1-3-8(15)4-2-7/h1-6H,(H2,16,17)
InChIKeyZBNYIUVFOSPOJL-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.55
Rot. Bonds2

About 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine

5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine (PubChem CID 66197946) has the molecular formula C13H8BrFN2OS and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine
PubChem CID66197946
Molecular FormulaC13H8BrFN2OS
Molecular Weight339.19 g/mol
Exact Mass337.95
IUPAC Name5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2sccc2Br)c1-c1ccc(F)cc1
InChIInChI=1S/C13H8BrFN2OS/c14-9-5-6-19-12(9)11-10(13(16)17-18-11)7-1-3-8(15)4-2-7/h1-6H,(H2,16,17)
InChIKeyZBNYIUVFOSPOJL-UHFFFAOYSA-N
XLogP4.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine (CID 66197946) is 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine is Nc1noc(-c2sccc2Br)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine?
The InChIKey is ZBNYIUVFOSPOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2OS/c14-9-5-6-19-12(9)11-10(13(16)17-18-11)7-1-3-8(15)4-2-7/h1-6H,(H2,16,17).
What are the key properties of 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine?
5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine has a molecular weight of 339.19 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromothiophen-2-yl)-4-(4-fluorophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 66197946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).