4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline

C24H12F8N2O2 — CID 2063393

IUPAC4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C24H12F8N2O2/c25-15-13(16(26)20(30)23(19(15)29)35-11-5-1-9(33)2-6-11)14-17(27)21(31)24(22(32)18(14)28)36-12-7-3-10(34)4-8-12/h1-8H,33-34H2
InChIKeyPSFVXVFYZFVWCI-UHFFFAOYSA-N
MW512.36 g/mol
LogP7.22
Rot. Bonds5

About 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline

4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline (PubChem CID 2063393) has the molecular formula C24H12F8N2O2 and a molecular weight of 512.36 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline
PubChem CID2063393
Molecular FormulaC24H12F8N2O2
Molecular Weight512.36 g/mol
Exact Mass512.08
IUPAC Name4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C24H12F8N2O2/c25-15-13(16(26)20(30)23(19(15)29)35-11-5-1-9(33)2-6-11)14-17(27)21(31)24(22(32)18(14)28)36-12-7-3-10(34)4-8-12/h1-8H,33-34H2
InChIKeyPSFVXVFYZFVWCI-UHFFFAOYSA-N
XLogP7.22
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline (CID 2063393) is 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline is Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4)c(F)c3F)c(F)c2F)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline?
The InChIKey is PSFVXVFYZFVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F8N2O2/c25-15-13(16(26)20(30)23(19(15)29)35-11-5-1-9(33)2-6-11)14-17(27)21(31)24(22(32)18(14)28)36-12-7-3-10(34)4-8-12/h1-8H,33-34H2.
What are the key properties of 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline?
4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline has a molecular weight of 512.36 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]aniline is sourced from PubChem (CID 2063393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).