2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol

C25H13F8NO3 — CID 20700433

IUPAC2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol
SMILESCc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)c(O)c4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C25H13F8NO3/c1-9-2-4-10(5-3-9)36-24-20(30)16(26)14(17(27)21(24)31)15-18(28)22(32)25(23(33)19(15)29)37-11-6-7-12(34)13(35)8-11/h2-8,35H,34H2,1H3
InChIKeyXTHAYGWMHAMSPP-UHFFFAOYSA-N
MW527.37 g/mol
LogP7.65
Rot. Bonds5

About 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol

2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol (PubChem CID 20700433) has the molecular formula C25H13F8NO3 and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol
PubChem CID20700433
Molecular FormulaC25H13F8NO3
Molecular Weight527.37 g/mol
Exact Mass527.08
IUPAC Name2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol
SMILESCc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)c(O)c4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C25H13F8NO3/c1-9-2-4-10(5-3-9)36-24-20(30)16(26)14(17(27)21(24)31)15-18(28)22(32)25(23(33)19(15)29)37-11-6-7-12(34)13(35)8-11/h2-8,35H,34H2,1H3
InChIKeyXTHAYGWMHAMSPP-UHFFFAOYSA-N
XLogP7.65
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,2-Bis(4-(4-amino-3-hydroxyphenoxy)phenyl)adamantane
CID 397907
1,3-Bis[4-(3-hydroxy-4-aminophenoxy)phenyl]adamantane
CID 397910
2,2-Bis(4-(4-amino-3-hydroxyphenoxy)phenyl)hexafluoropropane
CID 11952592
1,6-Bis[4-(3-hydroxy-4-aminophenoxy)phenyl]diamantane
CID 397906
4-[4-[4-(4-Aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline
CID 2063393
Xantholamine
CID 67235628
2,4,6-Tris(4-aminophenoxy)toluene
CID 129880413
3,3-Bis[4-(4-amino-3-hydroxyphenoxy)phenyl]diamantane
CID 399962
2-Amino-5-[4-[2-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3,4,6-trifluorophenol
CID 11017769
4-(4-Amino-3-hydroxyphenoxy)4'-(4-carboxyphenoxy)octafluorobiphenyl
CID 11049973
2,4,5-Trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol
CID 11125416
2,2-Bis(4-(3-hydroxy-4-nitrophenoxy)phenyl)hexafluoropropane
CID 11952593

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol (CID 20700433) is 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol is Cc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)c(O)c4)c(F)c3F)c(F)c2F)cc1.
What is the InChIKey of 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol?
The InChIKey is XTHAYGWMHAMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F8NO3/c1-9-2-4-10(5-3-9)36-24-20(30)16(26)14(17(27)21(24)31)15-18(28)22(32)25(23(33)19(15)29)37-11-6-7-12(34)13(35)8-11/h2-8,35H,34H2,1H3.
What are the key properties of 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol?
2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol has a molecular weight of 527.37 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]phenoxy]phenol is sourced from PubChem (CID 20700433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).