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

C21H10F12N2O2 — CID 18692023

IUPAC5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)c(C(F)(F)F)c(F)c3)c2)cc(F)c1C(F)(F)F
InChIInChI=1S/C21H10F12N2O2/c22-10-1-7(4-13(34)16(10)19(25,26)27)36-9-3-12(24)18(21(31,32)33)15(6-9)37-8-2-11(23)17(14(35)5-8)20(28,29)30/h1-6H,34-35H2
InChIKeySSIJRYOLDZWAJK-UHFFFAOYSA-N
MW550.30 g/mol
LogP7.91
Rot. Bonds4

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

5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline (PubChem CID 18692023) has the molecular formula C21H10F12N2O2 and a molecular weight of 550.30 g/mol. Its IUPAC name is 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
PubChem CID18692023
Molecular FormulaC21H10F12N2O2
Molecular Weight550.30 g/mol
Exact Mass550.06
IUPAC Name5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
SMILESNc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)c(C(F)(F)F)c(F)c3)c2)cc(F)c1C(F)(F)F
InChIInChI=1S/C21H10F12N2O2/c22-10-1-7(4-13(34)16(10)19(25,26)27)36-9-3-12(24)18(21(31,32)33)15(6-9)37-8-2-11(23)17(14(35)5-8)20(28,29)30/h1-6H,34-35H2
InChIKeySSIJRYOLDZWAJK-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline?
The IUPAC name of 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline (CID 18692023) is 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline is Nc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)c(C(F)(F)F)c(F)c3)c2)cc(F)c1C(F)(F)F.
What is the InChIKey of 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline?
The InChIKey is SSIJRYOLDZWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F12N2O2/c22-10-1-7(4-13(34)16(10)19(25,26)27)36-9-3-12(24)18(21(31,32)33)15(6-9)37-8-2-11(23)17(14(35)5-8)20(28,29)30/h1-6H,34-35H2.
What are the key properties of 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline?
5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-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 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18692023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).