4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline

C27H19F7N2O2 — CID 57107456

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline (PubChem CID 57107456) has the molecular formula C27H19F7N2O2 and a molecular weight of 536.45 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline
• PubChem CID: 57107456
• Molecular Formula: C27H19F7N2O2
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline
• SMILES: Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H19F7N2O2/c28-23-15-19(36)7-14-24(23)38-22-10-3-17(4-11-22)25(26(29,30)31,27(32,33)34)16-1-8-20(9-2-16)37-21-12-5-18(35)6-13-21/h1-15H,35-36H2
• InChIKey: RGPQKLMLVISNHB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline?

The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline (CID 57107456) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline.

What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline?

The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline?

The InChIKey is RGPQKLMLVISNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O2/c28-23-15-19(36)7-14-24(23)38-22-10-3-17(4-11-22)25(26(29,30)31,27(32,33)34)16-1-8-20(9-2-16)37-21-12-5-18(35)6-13-21/h1-15H,35-36H2.

What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline?

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline has a molecular weight of 536.45 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline is sourced from PubChem (CID 57107456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).