2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline

C13H7Cl3F2N2 — CID 46949843

IUPAC2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline
SMILESFc1ccc(F)c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3F2N2/c14-8-4-10(15)13(11(16)5-8)20-19-6-7-3-9(17)1-2-12(7)18/h1-6,20H/b19-6+
InChIKeyPDQOKBVQSPHJIO-KPSZGOFPSA-N
MW335.57 g/mol
LogP5.37
Rot. Bonds3

About 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline

2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline (PubChem CID 46949843) has the molecular formula C13H7Cl3F2N2 and a molecular weight of 335.57 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline
PubChem CID46949843
Molecular FormulaC13H7Cl3F2N2
Molecular Weight335.57 g/mol
Exact Mass333.96
IUPAC Name2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline
SMILESFc1ccc(F)c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3F2N2/c14-8-4-10(15)13(11(16)5-8)20-19-6-7-3-9(17)1-2-12(7)18/h1-6,20H/b19-6+
InChIKeyPDQOKBVQSPHJIO-KPSZGOFPSA-N
XLogP5.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline (CID 46949843) is 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline is Fc1ccc(F)c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline?
The InChIKey is PDQOKBVQSPHJIO-KPSZGOFPSA-N. The full InChI is InChI=1S/C13H7Cl3F2N2/c14-8-4-10(15)13(11(16)5-8)20-19-6-7-3-9(17)1-2-12(7)18/h1-6,20H/b19-6+.
What are the key properties of 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline?
2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline has a molecular weight of 335.57 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(E)-(2,5-difluorophenyl)methylideneamino]aniline is sourced from PubChem (CID 46949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).