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

C27H20F6N2O2 — CID 90265795

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O2/c1-15-11-18(34)5-8-23(15)37-24-10-7-20(36-25-9-6-19(35)13-22(25)27(31,32)33)14-21(24)16-3-2-4-17(12-16)26(28,29)30/h2-14H,34-35H2,1H3
InChIKeyJUXJAASLVZVAFK-UHFFFAOYSA-N
MW518.46 g/mol
LogP8.45
Rot. Bonds5

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

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline (PubChem CID 90265795) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline
PubChem CID90265795
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O2/c1-15-11-18(34)5-8-23(15)37-24-10-7-20(36-25-9-6-19(35)13-22(25)27(31,32)33)14-21(24)16-3-2-4-17(12-16)26(28,29)30/h2-14H,34-35H2,1H3
InChIKeyJUXJAASLVZVAFK-UHFFFAOYSA-N
XLogP8.45
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 58.45
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]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline (CID 90265795) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline is Cc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline?
The InChIKey is JUXJAASLVZVAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-15-11-18(34)5-8-23(15)37-24-10-7-20(36-25-9-6-19(35)13-22(25)27(31,32)33)14-21(24)16-3-2-4-17(12-16)26(28,29)30/h2-14H,34-35H2,1H3.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline has a molecular weight of 518.46 g/mol, XLogP of 8.45, 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]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline is sourced from PubChem (CID 90265795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).