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

C22H15Cl2F2N3O2 — CID 89219550

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

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline (PubChem CID 89219550) has the molecular formula C22H15Cl2F2N3O2 and a molecular weight of 462.28 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
• PubChem CID: 89219550
• Molecular Formula: C22H15Cl2F2N3O2
• Molecular Weight: 462.28 g/mol
• Exact Mass: 461.05
• IUPAC Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
• SMILES: Cc1c(F)cccc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
• InChI: InChI=1S/C22H15Cl2F2N3O2/c1-11-16(3-2-4-18(11)25)22-29-28-19(31-22)7-12-5-6-17(24)21(20(12)26)30-15-9-13(23)8-14(27)10-15/h2-6,8-10H,7,27H2,1H3
• InChIKey: RPFYFAWBSGGYML-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 74.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.28
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline (CID 89219550) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline.

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

The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline is Cc1c(F)cccc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1.

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

The InChIKey is RPFYFAWBSGGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O2/c1-11-16(3-2-4-18(11)25)22-29-28-19(31-22)7-12-5-6-17(24)21(20(12)26)30-15-9-13(23)8-14(27)10-15/h2-6,8-10H,7,27H2,1H3.

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

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline has a molecular weight of 462.28 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline is sourced from PubChem (CID 89219550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).