2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol

C27H14F12N2O4 — CID 22121626

About 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol

2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol (PubChem CID 22121626) has the molecular formula C27H14F12N2O4 and a molecular weight of 658.39 g/mol. Its IUPAC name is 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol.

Molecular Properties

• Compound Name: 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol
• PubChem CID: 22121626
• Molecular Formula: C27H14F12N2O4
• Molecular Weight: 658.39 g/mol
• Exact Mass: 658.08
• IUPAC Name: 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol
• SMILES: Nc1c(O)c(F)c(Oc2ccc(C(F)(c3ccc(Oc4c(F)c(O)c(N)c(F)c4F)cc3)C(F)(F)C(F)(F)F)cc2)c(F)c1F
• InChI: InChI=1S/C27H14F12N2O4/c28-13-15(30)23(17(32)21(42)19(13)40)44-11-5-1-9(2-6-11)25(34,26(35,36)27(37,38)39)10-3-7-12(8-4-10)45-24-16(31)14(29)20(41)22(43)18(24)33/h1-8,42-43H,40-41H2
• InChIKey: FTOZDQXLXHCIEB-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.39
LogP ≤ 5	8.09
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol?

The IUPAC name of 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol (CID 22121626) is 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol.

What is the SMILES notation for 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol?

The canonical SMILES for 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol is Nc1c(O)c(F)c(Oc2ccc(C(F)(c3ccc(Oc4c(F)c(O)c(N)c(F)c4F)cc3)C(F)(F)C(F)(F)F)cc2)c(F)c1F.

What is the InChIKey of 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol?

The InChIKey is FTOZDQXLXHCIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F12N2O4/c28-13-15(30)23(17(32)21(42)19(13)40)44-11-5-1-9(2-6-11)25(34,26(35,36)27(37,38)39)10-3-7-12(8-4-10)45-24-16(31)14(29)20(41)22(43)18(24)33/h1-8,42-43H,40-41H2.

What are the key properties of 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol?

2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol has a molecular weight of 658.39 g/mol, XLogP of 8.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol is sourced from PubChem (CID 22121626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).