4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline

C27H17F9N2O2 — CID 90256541

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H17F9N2O2/c28-25(29,30)15-3-1-2-14(10-15)19-13-18(39-23-7-4-16(37)11-20(23)26(31,32)33)6-9-22(19)40-24-8-5-17(38)12-21(24)27(34,35)36/h1-13H,37-38H2
InChIKeyXGYWAPBKGHPKJF-UHFFFAOYSA-N
MW572.43 g/mol
LogP9.16
Rot. Bonds5

About 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 90256541) has the molecular formula C27H17F9N2O2 and a molecular weight of 572.43 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID90256541
Molecular FormulaC27H17F9N2O2
Molecular Weight572.43 g/mol
Exact Mass572.11
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C27H17F9N2O2/c28-25(29,30)15-3-1-2-14(10-15)19-13-18(39-23-7-4-16(37)11-20(23)26(31,32)33)6-9-22(19)40-24-8-5-17(38)12-21(24)27(34,35)36/h1-13H,37-38H2
InChIKeyXGYWAPBKGHPKJF-UHFFFAOYSA-N
XLogP9.16
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline (CID 90256541) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is XGYWAPBKGHPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F9N2O2/c28-25(29,30)15-3-1-2-14(10-15)19-13-18(39-23-7-4-16(37)11-20(23)26(31,32)33)6-9-22(19)40-24-8-5-17(38)12-21(24)27(34,35)36/h1-13H,37-38H2.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 572.43 g/mol, XLogP of 9.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 90256541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).