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

C22H12F12N2O2 — CID 18691823

IUPAC5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3ccc(C(F)(F)F)c(N)c3)c(C(F)(F)F)c(C(F)(F)F)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H12F12N2O2/c23-19(24,25)12-3-1-9(6-15(12)35)37-11-5-14(21(29,30)31)18(22(32,33)34)17(8-11)38-10-2-4-13(16(36)7-10)20(26,27)28/h1-8H,35-36H2
InChIKeyXZXKOBDFYXLNKE-UHFFFAOYSA-N
MW564.33 g/mol
LogP8.51
Rot. Bonds4

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

5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline (PubChem CID 18691823) has the molecular formula C22H12F12N2O2 and a molecular weight of 564.33 g/mol. Its IUPAC name is 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
PubChem CID18691823
Molecular FormulaC22H12F12N2O2
Molecular Weight564.33 g/mol
Exact Mass564.07
IUPAC Name5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(Oc3ccc(C(F)(F)F)c(N)c3)c(C(F)(F)F)c(C(F)(F)F)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H12F12N2O2/c23-19(24,25)12-3-1-9(6-15(12)35)37-11-5-14(21(29,30)31)18(22(32,33)34)17(8-11)38-10-2-4-13(16(36)7-10)20(26,27)28/h1-8H,35-36H2
InChIKeyXZXKOBDFYXLNKE-UHFFFAOYSA-N
XLogP8.51
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.33
LogP ≤ 58.51
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

5-[5-[3-amino-4,5-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,3-bis(trifluoromethyl)aniline
CID 18691812
3-[3-(5-amino-2,3-difluorophenoxy)-4,5-bis(trifluoromethyl)phenoxy]-4,5-difluoroaniline
CID 18692084
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692023
3-[3-[3-amino-4-fluoro-2-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-6-fluoro-2-(trifluoromethyl)aniline
CID 18692220
3-[3-[3-amino-2,5,6-trifluoro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2,4,5-trifluoro-6-(trifluoromethyl)aniline
CID 18691877
5-pyrazin-2-yloxy-2-(trifluoromethyl)aniline
CID 166174097
5-[3-[5-amino-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)aniline
CID 18691924
4-(2,4-dimethylphenoxy)-2-(trifluoromethyl)aniline
CID 26189911
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
CID 18692050
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506
4-(3-methoxyphenoxy)-2-(trifluoromethyl)aniline
CID 26189930

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline (CID 18691823) is 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline is Nc1cc(Oc2cc(Oc3ccc(C(F)(F)F)c(N)c3)c(C(F)(F)F)c(C(F)(F)F)c2)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline?
The InChIKey is XZXKOBDFYXLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F12N2O2/c23-19(24,25)12-3-1-9(6-15(12)35)37-11-5-14(21(29,30)31)18(22(32,33)34)17(8-11)38-10-2-4-13(16(36)7-10)20(26,27)28/h1-8H,35-36H2.
What are the key properties of 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline?
5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline has a molecular weight of 564.33 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18691823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).