3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline

C18H9Cl7N2O2 — CID 139791104

IUPAC3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline
SMILESNc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)c(N)cc(Cl)c3Cl)c2)c1Cl
InChIInChI=1S/C18H9Cl7N2O2/c19-7-2-1-6(28-17-13(22)8(20)4-10(26)15(17)24)3-12(7)29-18-14(23)9(21)5-11(27)16(18)25/h1-5H,26-27H2
InChIKeyMZSBBKWWHFWBLF-UHFFFAOYSA-N
MW533.45 g/mol
LogP9.01
Rot. Bonds4

About 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline

3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline (PubChem CID 139791104) has the molecular formula C18H9Cl7N2O2 and a molecular weight of 533.45 g/mol. Its IUPAC name is 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline
PubChem CID139791104
Molecular FormulaC18H9Cl7N2O2
Molecular Weight533.45 g/mol
Exact Mass529.85
IUPAC Name3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline
SMILESNc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)c(N)cc(Cl)c3Cl)c2)c1Cl
InChIInChI=1S/C18H9Cl7N2O2/c19-7-2-1-6(28-17-13(22)8(20)4-10(26)15(17)24)3-12(7)29-18-14(23)9(21)5-11(27)16(18)25/h1-5H,26-27H2
InChIKeyMZSBBKWWHFWBLF-UHFFFAOYSA-N
XLogP9.01
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 59.01
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 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline?
The IUPAC name of 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline (CID 139791104) is 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline.
What is the SMILES notation for 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline?
The canonical SMILES for 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline is Nc1cc(Cl)c(Cl)c(Oc2ccc(Cl)c(Oc3c(Cl)c(N)cc(Cl)c3Cl)c2)c1Cl.
What is the InChIKey of 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline?
The InChIKey is MZSBBKWWHFWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl7N2O2/c19-7-2-1-6(28-17-13(22)8(20)4-10(26)15(17)24)3-12(7)29-18-14(23)9(21)5-11(27)16(18)25/h1-5H,26-27H2.
What are the key properties of 3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline?
3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline has a molecular weight of 533.45 g/mol, XLogP of 9.01, 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-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline is sourced from PubChem (CID 139791104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).