3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline

C18H8Cl8N2O2 — CID 139791103

IUPAC3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline
SMILESNc1c(Cl)cc(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)cc(Cl)c(N)c3Cl)c2Cl)c1Cl
InChIInChI=1S/C18H8Cl8N2O2/c19-5-1-2-10(29-17-8(22)3-6(20)14(27)12(17)25)11(24)16(5)30-18-9(23)4-7(21)15(28)13(18)26/h1-4H,27-28H2
InChIKeyXKASZVBJBOWGHV-UHFFFAOYSA-N
MW567.90 g/mol
LogP9.66
Rot. Bonds4

About 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline

3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline (PubChem CID 139791103) has the molecular formula C18H8Cl8N2O2 and a molecular weight of 567.90 g/mol. Its IUPAC name is 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline
PubChem CID139791103
Molecular FormulaC18H8Cl8N2O2
Molecular Weight567.90 g/mol
Exact Mass563.81
IUPAC Name3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline
SMILESNc1c(Cl)cc(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)cc(Cl)c(N)c3Cl)c2Cl)c1Cl
InChIInChI=1S/C18H8Cl8N2O2/c19-5-1-2-10(29-17-8(22)3-6(20)14(27)12(17)25)11(24)16(5)30-18-9(23)4-7(21)15(28)13(18)26/h1-4H,27-28H2
InChIKeyXKASZVBJBOWGHV-UHFFFAOYSA-N
XLogP9.66
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 59.66
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-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline?
The IUPAC name of 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline (CID 139791103) is 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline.
What is the SMILES notation for 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline?
The canonical SMILES for 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline is Nc1c(Cl)cc(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)cc(Cl)c(N)c3Cl)c2Cl)c1Cl.
What is the InChIKey of 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline?
The InChIKey is XKASZVBJBOWGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl8N2O2/c19-5-1-2-10(29-17-8(22)3-6(20)14(27)12(17)25)11(24)16(5)30-18-9(23)4-7(21)15(28)13(18)26/h1-4H,27-28H2.
What are the key properties of 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline?
3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline has a molecular weight of 567.90 g/mol, XLogP of 9.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline is sourced from PubChem (CID 139791103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).