3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

C22H14Cl2F3N3O3 — CID 89219559

About 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (PubChem CID 89219559) has the molecular formula C22H14Cl2F3N3O3 and a molecular weight of 496.27 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• PubChem CID: 89219559
• Molecular Formula: C22H14Cl2F3N3O3
• Molecular Weight: 496.27 g/mol
• Exact Mass: 495.04
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• SMILES: Nc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(OC(F)F)c4)o3)c2F)c1
• InChI: InChI=1S/C22H14Cl2F3N3O3/c23-13-8-14(28)10-16(9-13)31-20-17(24)5-4-11(19(20)25)7-18-29-30-21(33-18)12-2-1-3-15(6-12)32-22(26)27/h1-6,8-10,22H,7,28H2
• InChIKey: NBDBRMVVRJNDMS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.27
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (CID 89219559) is 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

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

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is Nc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(OC(F)F)c4)o3)c2F)c1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The InChIKey is NBDBRMVVRJNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O3/c23-13-8-14(28)10-16(9-13)31-20-17(24)5-4-11(19(20)25)7-18-29-30-21(33-18)12-2-1-3-15(6-12)32-22(26)27/h1-6,8-10,22H,7,28H2.

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

3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline has a molecular weight of 496.27 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is sourced from PubChem (CID 89219559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).