2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol

C27H20F6N2O4 — CID 11952592

About 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol

2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol (PubChem CID 11952592) has the molecular formula C27H20F6N2O4 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol.

Molecular Properties

• Compound Name: 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol
• PubChem CID: 11952592
• Molecular Formula: C27H20F6N2O4
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.13
• IUPAC Name: 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol
• SMILES: Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1O
• InChI: InChI=1S/C27H20F6N2O4/c28-26(29,30)25(27(31,32)33,15-1-5-17(6-2-15)38-19-9-11-21(34)23(36)13-19)16-3-7-18(8-4-16)39-20-10-12-22(35)24(37)14-20/h1-14,36-37H,34-35H2
• InChIKey: SCTNDPUIULJDJU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol?

The IUPAC name of 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol (CID 11952592) is 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol.

What is the SMILES notation for 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol?

The canonical SMILES for 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1O.

What is the InChIKey of 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol?

The InChIKey is SCTNDPUIULJDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O4/c28-26(29,30)25(27(31,32)33,15-1-5-17(6-2-15)38-19-9-11-21(34)23(36)13-19)16-3-7-18(8-4-16)39-20-10-12-22(35)24(37)14-20/h1-14,36-37H,34-35H2.

What are the key properties of 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol?

2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol has a molecular weight of 550.46 g/mol, XLogP of 7.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[2-[4-(4-amino-3-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenol is sourced from PubChem (CID 11952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).