3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline

C18H7Cl9N2O2 — CID 139791075

IUPAC3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline
SMILESNc1c(Cl)c(Cl)c(Cl)c(Oc2cccc(Oc3c(Cl)c(N)c(Cl)c(Cl)c3Cl)c2Cl)c1Cl
InChIInChI=1S/C18H7Cl9N2O2/c19-6-4(30-17-11(24)7(20)9(22)15(28)13(17)26)2-1-3-5(6)31-18-12(25)8(21)10(23)16(29)14(18)27/h1-3H,28-29H2
InChIKeyQMSPYUIIBMWYFA-UHFFFAOYSA-N
MW602.34 g/mol
LogP10.32
Rot. Bonds4

About 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline

3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline (PubChem CID 139791075) has the molecular formula C18H7Cl9N2O2 and a molecular weight of 602.34 g/mol. Its IUPAC name is 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline
PubChem CID139791075
Molecular FormulaC18H7Cl9N2O2
Molecular Weight602.34 g/mol
Exact Mass597.77
IUPAC Name3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline
SMILESNc1c(Cl)c(Cl)c(Cl)c(Oc2cccc(Oc3c(Cl)c(N)c(Cl)c(Cl)c3Cl)c2Cl)c1Cl
InChIInChI=1S/C18H7Cl9N2O2/c19-6-4(30-17-11(24)7(20)9(22)15(28)13(17)26)2-1-3-5(6)31-18-12(25)8(21)10(23)16(29)14(18)27/h1-3H,28-29H2
InChIKeyQMSPYUIIBMWYFA-UHFFFAOYSA-N
XLogP10.32
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.34
LogP ≤ 510.32
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline?
The IUPAC name of 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline (CID 139791075) is 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline.
What is the SMILES notation for 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline?
The canonical SMILES for 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline is Nc1c(Cl)c(Cl)c(Cl)c(Oc2cccc(Oc3c(Cl)c(N)c(Cl)c(Cl)c3Cl)c2Cl)c1Cl.
What is the InChIKey of 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline?
The InChIKey is QMSPYUIIBMWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl9N2O2/c19-6-4(30-17-11(24)7(20)9(22)15(28)13(17)26)2-1-3-5(6)31-18-12(25)8(21)10(23)16(29)14(18)27/h1-3H,28-29H2.
What are the key properties of 3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline?
3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline has a molecular weight of 602.34 g/mol, XLogP of 10.32, 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-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline is sourced from PubChem (CID 139791075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).