2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline

C15H10Cl5NO — CID 88779627

IUPAC2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline
SMILESClc1c(Cl)c(Cl)c(N(CC2CO2)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C15H10Cl5NO/c16-10-11(17)13(19)15(14(20)12(10)18)21(6-9-7-22-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeySETAZJWQPLKZCN-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.49
Rot. Bonds4

About 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline

2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline (PubChem CID 88779627) has the molecular formula C15H10Cl5NO and a molecular weight of 397.52 g/mol. Its IUPAC name is 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline
PubChem CID88779627
Molecular FormulaC15H10Cl5NO
Molecular Weight397.52 g/mol
Exact Mass394.92
IUPAC Name2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline
SMILESClc1c(Cl)c(Cl)c(N(CC2CO2)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C15H10Cl5NO/c16-10-11(17)13(19)15(14(20)12(10)18)21(6-9-7-22-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeySETAZJWQPLKZCN-UHFFFAOYSA-N
XLogP6.49
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline?
The IUPAC name of 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline (CID 88779627) is 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline.
What is the SMILES notation for 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline?
The canonical SMILES for 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline is Clc1c(Cl)c(Cl)c(N(CC2CO2)c2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline?
The InChIKey is SETAZJWQPLKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl5NO/c16-10-11(17)13(19)15(14(20)12(10)18)21(6-9-7-22-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline?
2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline has a molecular weight of 397.52 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachloro-N-(oxiran-2-ylmethyl)-N-phenylaniline is sourced from PubChem (CID 88779627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).