4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline

C20H14F6N2O2 — CID 22058912

IUPAC4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline
SMILESCc1c(F)c(N)c(F)c(F)c1Oc1ccccc1Oc1c(C)c(F)c(N)c(F)c1F
InChIInChI=1S/C20H14F6N2O2/c1-7-11(21)17(27)13(23)15(25)19(7)29-9-5-3-4-6-10(9)30-20-8(2)12(22)18(28)14(24)16(20)26/h3-6H,27-28H2,1-2H3
InChIKeyBTEACPPRRHSCIN-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.89
Rot. Bonds4

About 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline

4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline (PubChem CID 22058912) has the molecular formula C20H14F6N2O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline.

Molecular Properties

Compound Name4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline
PubChem CID22058912
Molecular FormulaC20H14F6N2O2
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC Name4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline
SMILESCc1c(F)c(N)c(F)c(F)c1Oc1ccccc1Oc1c(C)c(F)c(N)c(F)c1F
InChIInChI=1S/C20H14F6N2O2/c1-7-11(21)17(27)13(23)15(25)19(7)29-9-5-3-4-6-10(9)30-20-8(2)12(22)18(28)14(24)16(20)26/h3-6H,27-28H2,1-2H3
InChIKeyBTEACPPRRHSCIN-UHFFFAOYSA-N
XLogP5.89
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline?
The IUPAC name of 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline (CID 22058912) is 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline.
What is the SMILES notation for 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline?
The canonical SMILES for 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline is Cc1c(F)c(N)c(F)c(F)c1Oc1ccccc1Oc1c(C)c(F)c(N)c(F)c1F.
What is the InChIKey of 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline?
The InChIKey is BTEACPPRRHSCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2/c1-7-11(21)17(27)13(23)15(25)19(7)29-9-5-3-4-6-10(9)30-20-8(2)12(22)18(28)14(24)16(20)26/h3-6H,27-28H2,1-2H3.
What are the key properties of 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline?
4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline has a molecular weight of 428.33 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2,3,5-trifluoro-6-methylphenoxy)phenoxy]-2,3,6-trifluoro-5-methylaniline is sourced from PubChem (CID 22058912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).