4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane

C22H21F6N3O2 — CID 85046351

About 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane

4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane (PubChem CID 85046351) has the molecular formula C22H21F6N3O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane.

Molecular Properties

• Compound Name: 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
• PubChem CID: 85046351
• Molecular Formula: C22H21F6N3O2
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.15
• IUPAC Name: 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
• SMILES: CC(OC1OCCC(CN=[N+]=[N-])C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F6N3O2/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)33-20-19(14-5-3-2-4-6-14)15(7-8-32-20)12-30-31-29/h2-6,9-11,13,15,19-20H,7-8,12H2,1H3
• InChIKey: MVWUVSPVQIYJGP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 67.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane?

The IUPAC name of 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane (CID 85046351) is 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane.

What is the SMILES notation for 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane?

The canonical SMILES for 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane is CC(OC1OCCC(CN=[N+]=[N-])C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane?

The InChIKey is MVWUVSPVQIYJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O2/c1-13(16-9-17(21(23,24)25)11-18(10-16)22(26,27)28)33-20-19(14-5-3-2-4-6-14)15(7-8-32-20)12-30-31-29/h2-6,9-11,13,15,19-20H,7-8,12H2,1H3.

What are the key properties of 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane?

4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane has a molecular weight of 473.42 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane is sourced from PubChem (CID 85046351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).