2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline

C26H18F6N2O — CID 57275612

IUPAC2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1c(Oc2cccc(-c3ccc(C(F)(F)F)cc3)c2N)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F6N2O/c27-25(28,29)17-11-7-15(8-12-17)19-3-1-5-21(23(19)33)35-22-6-2-4-20(24(22)34)16-9-13-18(14-10-16)26(30,31)32/h1-14H,33-34H2
InChIKeyOPEUDFFTGRYQFW-UHFFFAOYSA-N
MW488.43 g/mol
LogP8.01
Rot. Bonds4

About 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline

2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 57275612) has the molecular formula C26H18F6N2O and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline
PubChem CID57275612
Molecular FormulaC26H18F6N2O
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC Name2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1c(Oc2cccc(-c3ccc(C(F)(F)F)cc3)c2N)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F6N2O/c27-25(28,29)17-11-7-15(8-12-17)19-3-1-5-21(23(19)33)35-22-6-2-4-20(24(22)34)16-9-13-18(14-10-16)26(30,31)32/h1-14H,33-34H2
InChIKeyOPEUDFFTGRYQFW-UHFFFAOYSA-N
XLogP8.01
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline (CID 57275612) is 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline is Nc1c(Oc2cccc(-c3ccc(C(F)(F)F)cc3)c2N)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is OPEUDFFTGRYQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O/c27-25(28,29)17-11-7-15(8-12-17)19-3-1-5-21(23(19)33)35-22-6-2-4-20(24(22)34)16-9-13-18(14-10-16)26(30,31)32/h1-14H,33-34H2.
What are the key properties of 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline?
2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 488.43 g/mol, XLogP of 8.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[4-(trifluoromethyl)phenyl]phenoxy]-6-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 57275612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).