3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline

C21H10F12N2O2 — CID 18692094

IUPAC3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline
SMILESNc1ccc(F)c(Oc2cc(Oc3c(F)ccc(N)c3C(F)(F)F)c(C(F)(F)F)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H10F12N2O2/c22-8-1-3-11(34)15(20(28,29)30)17(8)36-13-6-14(10(24)5-7(13)19(25,26)27)37-18-9(23)2-4-12(35)16(18)21(31,32)33/h1-6H,34-35H2
InChIKeyVNVLRJPNGXBHPG-UHFFFAOYSA-N
MW550.30 g/mol
LogP7.91
Rot. Bonds4

About 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline

3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline (PubChem CID 18692094) has the molecular formula C21H10F12N2O2 and a molecular weight of 550.30 g/mol. Its IUPAC name is 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline
PubChem CID18692094
Molecular FormulaC21H10F12N2O2
Molecular Weight550.30 g/mol
Exact Mass550.06
IUPAC Name3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline
SMILESNc1ccc(F)c(Oc2cc(Oc3c(F)ccc(N)c3C(F)(F)F)c(C(F)(F)F)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H10F12N2O2/c22-8-1-3-11(34)15(20(28,29)30)17(8)36-13-6-14(10(24)5-7(13)19(25,26)27)37-18-9(23)2-4-12(35)16(18)21(31,32)33/h1-6H,34-35H2
InChIKeyVNVLRJPNGXBHPG-UHFFFAOYSA-N
XLogP7.91
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.30
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline (CID 18692094) is 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline is Nc1ccc(F)c(Oc2cc(Oc3c(F)ccc(N)c3C(F)(F)F)c(C(F)(F)F)cc2F)c1C(F)(F)F.
What is the InChIKey of 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline?
The InChIKey is VNVLRJPNGXBHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F12N2O2/c22-8-1-3-11(34)15(20(28,29)30)17(8)36-13-6-14(10(24)5-7(13)19(25,26)27)37-18-9(23)2-4-12(35)16(18)21(31,32)33/h1-6H,34-35H2.
What are the key properties of 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline?
3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline has a molecular weight of 550.30 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-amino-6-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)phenoxy]-4-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18692094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).