[(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13215
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: c1cncc(c1)CNCc1c(cccc1)F
• Canonical SMILES: Fc1ccccc1CNCc1cccnc1
• InChI: InChI=1S/C13H13FN2/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11/h1-8,16H,9-10H2
• InChIKey: XRYHMXRWVISSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Fluoro-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03176052
• PubChem SID: 160976522
• PubChem CID: 846151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24505284
• LogD (pH = 7.4): 1.4889477
• Log P: 2.1810973
• Molar Refractivity: 61.9781 cm^3
• Polarizability: 23.87476 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false