2,4-difluoro-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 259288
• Molecular Formular: C12H10F2N2
• Molecular Mass: 220.2180064
• Monoisotopic Mass: 220.08120477
• SMILES: c1(cc(ccc1NCc1cnccc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NCc1cccnc1
• InChI: InChI=1S/C12H10F2N2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2
• InChIKey: LDRSQLVXBAGLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 2,4-difluoro-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 2,4-difluoro-N-(pyridin-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11145813
• PubChem SID: 164315198
• PubChem CID: 11096129

CALCULATED PROPERTIES

• Acid pKa: 16.355162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1652381
• LogD (pH = 7.4): 2.2372084
• Log P: 2.2382286
• Molar Refractivity: 59.1403 cm^3
• Polarizability: 21.353853 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%