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

C21H10F12N2O2 — CID 18691816

IUPAC3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
SMILESNc1cc(F)c(C(F)(F)F)c(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3C(F)(F)F)c2)c1
InChIInChI=1S/C21H10F12N2O2/c22-10-1-7(34)3-13(16(10)19(25,26)27)36-9-5-12(24)18(21(31,32)33)15(6-9)37-14-4-8(35)2-11(23)17(14)20(28,29)30/h1-6H,34-35H2
InChIKeyAZVGZCSUNFQSAI-UHFFFAOYSA-N
MW550.30 g/mol
LogP7.91
Rot. Bonds4

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

3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline (PubChem CID 18691816) has the molecular formula C21H10F12N2O2 and a molecular weight of 550.30 g/mol. Its IUPAC name is 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
PubChem CID18691816
Molecular FormulaC21H10F12N2O2
Molecular Weight550.30 g/mol
Exact Mass550.06
IUPAC Name3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline
SMILESNc1cc(F)c(C(F)(F)F)c(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3C(F)(F)F)c2)c1
InChIInChI=1S/C21H10F12N2O2/c22-10-1-7(34)3-13(16(10)19(25,26)27)36-9-5-12(24)18(21(31,32)33)15(6-9)37-14-4-8(35)2-11(23)17(14)20(28,29)30/h1-6H,34-35H2
InChIKeyAZVGZCSUNFQSAI-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 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline (CID 18691816) is 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline is Nc1cc(F)c(C(F)(F)F)c(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(F)c3C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is AZVGZCSUNFQSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F12N2O2/c22-10-1-7(34)3-13(16(10)19(25,26)27)36-9-5-12(24)18(21(31,32)33)15(6-9)37-14-4-8(35)2-11(23)17(14)20(28,29)30/h1-6H,34-35H2.
What are the key properties of 3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline?
3-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(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-[3-[5-amino-3-fluoro-2-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 18691816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).