2,4-difluoro-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 261089
• Molecular Formular: C12H10F2N2
• Molecular Mass: 220.2180064
• Monoisotopic Mass: 220.08120477
• SMILES: c1(cc(ccc1NCc1ncccc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NCc1ccccn1
• InChI: InChI=1S/C12H10F2N2/c13-9-4-5-12(11(14)7-9)16-8-10-3-1-2-6-15-10/h1-7,16H,8H2
• InChIKey: WNIFZTLYRMLXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 2,4-difluoro-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 2,4-difluoro-N-(pyridin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11145862
• PubChem SID: 164316999
• PubChem CID: 28477339

CALCULATED PROPERTIES

• Acid pKa: 15.265435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3120925
• LogD (pH = 7.4): 2.3196037
• Log P: 2.3197005
• Molar Refractivity: 58.6181 cm^3
• Polarizability: 21.354591 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%