4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline

C28H30F6N2O2 — CID 53400920

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C28H30F6N2O2/c1-25(2,3)17-13-24(38-22-10-8-16(36)12-20(22)28(32,33)34)18(26(4,5)6)14-23(17)37-21-9-7-15(35)11-19(21)27(29,30)31/h7-14H,35-36H2,1-6H3
InChIKeyQUEPAMGREYWXCH-UHFFFAOYSA-N
MW540.55 g/mol
LogP9.07
Rot. Bonds4

About 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline (PubChem CID 53400920) has the molecular formula C28H30F6N2O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline
PubChem CID53400920
Molecular FormulaC28H30F6N2O2
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C28H30F6N2O2/c1-25(2,3)17-13-24(38-22-10-8-16(36)12-20(22)28(32,33)34)18(26(4,5)6)14-23(17)37-21-9-7-15(35)11-19(21)27(29,30)31/h7-14H,35-36H2,1-6H3
InChIKeyQUEPAMGREYWXCH-UHFFFAOYSA-N
XLogP9.07
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 59.07
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]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline (CID 53400920) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline is CC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is QUEPAMGREYWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O2/c1-25(2,3)17-13-24(38-22-10-8-16(36)12-20(22)28(32,33)34)18(26(4,5)6)14-23(17)37-21-9-7-15(35)11-19(21)27(29,30)31/h7-14H,35-36H2,1-6H3.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 540.55 g/mol, XLogP of 9.07, 4 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]-2,5-ditert-butylphenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53400920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).