4-chloro-N-[(2,6-dichloropyridin-4-yl)methylidene]aniline

• ChemBase ID: 84498
• Molecular Formular: C12H7Cl3N2
• Molecular Mass: 285.55638
• Monoisotopic Mass: 283.96748127
• SMILES: n1c(cc(cc1Cl)/C=N/c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H7Cl3N2/c13-9-1-3-10(4-2-9)16-7-8-5-11(14)17-12(15)6-8/h1-7H
• InChIKey: TZWXHSROSPFTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(2,6-dichloropyridin-4-yl)methylidene]aniline
• IUPAC Traditional name: 4-chloro-N-[(2,6-dichloropyridin-4-yl)methylidene]aniline
• Synonyms: N1-[(2,6-dichloro-4-pyridyl)methylidene]-4-chloroaniline

Database IDs

• MDL Number: MFCD00180597
• PubChem SID: 162071614
• PubChem CID: 2782143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8822756
• LogD (pH = 7.4): 4.8823223
• Log P: 4.882323
• Molar Refractivity: 75.7677 cm^3
• Polarizability: 27.333523 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true