3-fluoro-4-(pyridin-2-ylmethoxy)aniline

• ChemBase ID: 285876
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(cc(N)ccc1OCc1ncccc1)F
• Canonical SMILES: Nc1ccc(c(c1)F)OCc1ccccn1
• InChI: InChI=1S/C12H11FN2O/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
• InChIKey: HNQBCXSDSXMOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyridin-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(pyridin-2-ylmethoxy)aniline
• Synonyms: 3-fluoro-4-(pyridin-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD08699624
• PubChem SID: 180671407
• PubChem CID: 22022163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6982346
• LogD (pH = 7.4): 1.7173761
• Log P: 1.7176231
• Molar Refractivity: 59.3715 cm^3
• Polarizability: 22.340872 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%