2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline

C₁₃H₉ClFN₃O₂ — CID 100657468

About 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline

2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 100657468) has the molecular formula C₁₃H₉ClFN₃O₂ and a molecular weight of 293.69 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline
• PubChem CID: 100657468
• Molecular Formula: C₁₃H₉ClFN₃O₂
• Molecular Weight: 293.69 g/mol
• Exact Mass: 293.04
• IUPAC Name: 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline
• SMILES: Fc1cccc(Cl)c1NCc1noc(-c2ccoc2)n1
• InChI: InChI=1S/C13H9ClFN3O2/c14-9-2-1-3-10(15)12(9)16-6-11-17-13(20-18-11)8-4-5-19-7-8/h1-5,7,16H,6H2
• InChIKey: NXEREUNVCNQNEE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?

The IUPAC name of 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 100657468) is 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?

The canonical SMILES for 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline is Fc1cccc(Cl)c1NCc1noc(-c2ccoc2)n1.

What is the InChIKey of 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?

The InChIKey is NXEREUNVCNQNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c14-9-2-1-3-10(15)12(9)16-6-11-17-13(20-18-11)8-4-5-19-7-8/h1-5,7,16H,6H2.

What are the key properties of 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?

2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 293.69 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 100657468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100657468 — identifiers, structure, computed properties (public domain)

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