3,4-dichloro-N-phenoxyaniline

C12H9Cl2NO — CID 88712990

IUPAC3,4-dichloro-N-phenoxyaniline
SMILESClc1ccc(NOc2ccccc2)cc1Cl
InChIInChI=1S/C12H9Cl2NO/c13-11-7-6-9(8-12(11)14)15-16-10-4-2-1-3-5-10/h1-8,15H
InChIKeyYUQIKGGAMYRHLQ-UHFFFAOYSA-N
MW254.12 g/mol
LogP4.40
Rot. Bonds3

About 3,4-dichloro-N-phenoxyaniline

3,4-dichloro-N-phenoxyaniline (PubChem CID 88712990) has the molecular formula C12H9Cl2NO and a molecular weight of 254.12 g/mol. Its IUPAC name is 3,4-dichloro-N-phenoxyaniline.

Molecular Properties

Compound Name3,4-dichloro-N-phenoxyaniline
PubChem CID88712990
Molecular FormulaC12H9Cl2NO
Molecular Weight254.12 g/mol
Exact Mass253.01
IUPAC Name3,4-dichloro-N-phenoxyaniline
SMILESClc1ccc(NOc2ccccc2)cc1Cl
InChIInChI=1S/C12H9Cl2NO/c13-11-7-6-9(8-12(11)14)15-16-10-4-2-1-3-5-10/h1-8,15H
InChIKeyYUQIKGGAMYRHLQ-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-phenoxyaniline?
The IUPAC name of 3,4-dichloro-N-phenoxyaniline (CID 88712990) is 3,4-dichloro-N-phenoxyaniline.
What is the SMILES notation for 3,4-dichloro-N-phenoxyaniline?
The canonical SMILES for 3,4-dichloro-N-phenoxyaniline is Clc1ccc(NOc2ccccc2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-phenoxyaniline?
The InChIKey is YUQIKGGAMYRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO/c13-11-7-6-9(8-12(11)14)15-16-10-4-2-1-3-5-10/h1-8,15H.
What are the key properties of 3,4-dichloro-N-phenoxyaniline?
3,4-dichloro-N-phenoxyaniline has a molecular weight of 254.12 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-phenoxyaniline is sourced from PubChem (CID 88712990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).