4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline

C32H25F3N2O2 — CID 19883794

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)38-29-18-10-25(36)11-19-29)24-8-16-28(17-9-24)39-30-20-12-26(37)13-21-30/h1-21H,36-37H2
InChIKeyHWEMDPIPVVFWCB-UHFFFAOYSA-N
MW526.56 g/mol
LogP8.33
Rot. Bonds7

About 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline (PubChem CID 19883794) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline
PubChem CID19883794
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)38-29-18-10-25(36)11-19-29)24-8-16-28(17-9-24)39-30-20-12-26(37)13-21-30/h1-21H,36-37H2
InChIKeyHWEMDPIPVVFWCB-UHFFFAOYSA-N
XLogP8.33
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 58.33
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline (CID 19883794) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline is Nc1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline?
The InChIKey is HWEMDPIPVVFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)38-29-18-10-25(36)11-19-29)24-8-16-28(17-9-24)39-30-20-12-26(37)13-21-30/h1-21H,36-37H2.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline has a molecular weight of 526.56 g/mol, XLogP of 8.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]aniline is sourced from PubChem (CID 19883794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).