4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline

C25H19F3N2O2 — CID 101137752

IUPAC4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)17-3-1-2-16(14-17)23-15-22(31-20-8-4-18(29)5-9-20)12-13-24(23)32-21-10-6-19(30)7-11-21/h1-15H,29-30H2
InChIKeyGTSNJCGBPCVQEX-UHFFFAOYSA-N
MW436.43 g/mol
LogP7.12
Rot. Bonds5

About 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline

4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline (PubChem CID 101137752) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline
PubChem CID101137752
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)17-3-1-2-16(14-17)23-15-22(31-20-8-4-18(29)5-9-20)12-13-24(23)32-21-10-6-19(30)7-11-21/h1-15H,29-30H2
InChIKeyGTSNJCGBPCVQEX-UHFFFAOYSA-N
XLogP7.12
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 57.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline?
The IUPAC name of 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline (CID 101137752) is 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline.
What is the SMILES notation for 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline?
The canonical SMILES for 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(-c3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline?
The InChIKey is GTSNJCGBPCVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)17-3-1-2-16(14-17)23-15-22(31-20-8-4-18(29)5-9-20)12-13-24(23)32-21-10-6-19(30)7-11-21/h1-15H,29-30H2.
What are the key properties of 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline?
4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline has a molecular weight of 436.43 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline is sourced from PubChem (CID 101137752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).