4-fluoro-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 14775
• Molecular Formular: C12H11FN2
• Molecular Mass: 202.2275432
• Monoisotopic Mass: 202.09062658
• SMILES: c1(NCc2cccnc2)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C12H11FN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
• InChIKey: ACUPPIKXBQWISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 4-fluoro-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 4-fluoro-N-(pyridin-3-ylmethyl)aniline; (4-Fluoro-phenyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD05237814
• PubChem SID: 160978082
• PubChem CID: 645683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0120819
• LogD (pH = 7.4): 2.0943592
• Log P: 2.0955265
• Molar Refractivity: 58.9239 cm^3
• Polarizability: 21.650263 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%