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

C27H18F8N2O2 — CID 19910092

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

4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline (PubChem CID 19910092) has the molecular formula C27H18F8N2O2 and a molecular weight of 554.44 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline
• PubChem CID: 19910092
• Molecular Formula: C27H18F8N2O2
• Molecular Weight: 554.44 g/mol
• Exact Mass: 554.12
• IUPAC Name: 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline
• SMILES: Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1F
• InChI: InChI=1S/C27H18F8N2O2/c28-21-13-19(9-11-23(21)36)38-17-5-1-15(2-6-17)25(26(30,31)32,27(33,34)35)16-3-7-18(8-4-16)39-20-10-12-24(37)22(29)14-20/h1-14H,36-37H2
• InChIKey: SDSZNFOUDZMSFN-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline (CID 19910092) is 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline.

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

The canonical SMILES for 4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1F.

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

The InChIKey is SDSZNFOUDZMSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F8N2O2/c28-21-13-19(9-11-23(21)36)38-17-5-1-15(2-6-17)25(26(30,31)32,27(33,34)35)16-3-7-18(8-4-16)39-20-10-12-24(37)22(29)14-20/h1-14H,36-37H2.

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

4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline has a molecular weight of 554.44 g/mol, XLogP of 8.12, 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-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline is sourced from PubChem (CID 19910092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).