4-fluoro-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 261050
• Molecular Formular: C12H11FN2
• Molecular Mass: 202.2275432
• Monoisotopic Mass: 202.09062658
• SMILES: n1c(CNc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H11FN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2
• InChIKey: WWLAZFLOFFVANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058410
• PubChem SID: 164316960
• PubChem CID: 18778537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1563926
• LogD (pH = 7.4): 2.1767325
• Log P: 2.1769984
• Molar Refractivity: 58.4017 cm^3
• Polarizability: 21.651035 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%