N-[(2-fluorophenyl)methyl]pyridin-4-amine

• ChemBase ID: 270986
• Molecular Formular: C12H11FN2
• Molecular Mass: 202.2275432
• Monoisotopic Mass: 202.09062658
• SMILES: c1(CNc2ccncc2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1ccncc1
• InChI: InChI=1S/C12H11FN2/c13-12-4-2-1-3-10(12)9-15-11-5-7-14-8-6-11/h1-8H,9H2,(H,14,15)
• InChIKey: HZLYXKJKSBQVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]pyridin-4-amine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]pyridin-4-amine
• Synonyms: N-[(2-fluorophenyl)methyl]pyridin-4-amine

Database IDs

• MDL Number: MFCD11122588
• PubChem SID: 164326896
• PubChem CID: 29555278

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1121204
• LogD (pH = 7.4): 1.235595
• Log P: 2.0955265
• Molar Refractivity: 58.9239 cm^3
• Polarizability: 21.64555 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%