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

C24H22F6N2O2 — CID 19020095

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)ccc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C24H22F6N2O2/c1-22(2,3)16-12-15(33-20-7-4-13(31)10-17(20)23(25,26)27)6-9-19(16)34-21-8-5-14(32)11-18(21)24(28,29)30/h4-12H,31-32H2,1-3H3
InChIKeyGIRSBVOJDVQZDG-UHFFFAOYSA-N
MW484.44 g/mol
LogP7.77
Rot. Bonds4

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

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline (PubChem CID 19020095) has the molecular formula C24H22F6N2O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline
PubChem CID19020095
Molecular FormulaC24H22F6N2O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)ccc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C24H22F6N2O2/c1-22(2,3)16-12-15(33-20-7-4-13(31)10-17(20)23(25,26)27)6-9-19(16)34-21-8-5-14(32)11-18(21)24(28,29)30/h4-12H,31-32H2,1-3H3
InChIKeyGIRSBVOJDVQZDG-UHFFFAOYSA-N
XLogP7.77
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
CID 83119
Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-
CID 94652
4-(2-Phenylphenoxy)aniline
CID 902705
4-[4-(2-Methylbutan-2-yl)phenoxy]aniline
CID 2312594
4,4'-[[1,1'-Biphenyl]-2,2'-diylbis(oxy)]dianiline
CID 1107279
4,4'-((1,1'-Biphenyl)-2,5-diylbis(oxy))bis(benzenamine)
CID 125103
4,4'-[1,3-Phenylenebis(oxy)]bis[3-(trifluoromethyl)aniline]
CID 18692061
1,4-Bis(4-amino-2-trifluoromethylphenoxy)benzene
CID 19805071
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(oxy)]bis[3-(trifluoromethyl)aniline]
CID 19805072
4,4'-Oxybis[3-(trifluoromethyl)aniline]
CID 22184052
6-(4-Aminophenoxy)-[1,1'-biphenyl]-3-amine
CID 52915458
4,4'-((1,1'-Biphenyl)-2,2'-diylbis(oxy))bis(3-(trifluoromethyl)aniline)
CID 101732427

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline (CID 19020095) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline is CC(C)(C)c1cc(Oc2ccc(N)cc2C(F)(F)F)ccc1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is GIRSBVOJDVQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O2/c1-22(2,3)16-12-15(33-20-7-4-13(31)10-17(20)23(25,26)27)6-9-19(16)34-21-8-5-14(32)11-18(21)24(28,29)30/h4-12H,31-32H2,1-3H3.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 484.44 g/mol, XLogP of 7.77, 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]-3-tert-butylphenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 19020095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).