benzyl[(3-fluorophenyl)methyl]amine

• ChemBase ID: 13200
• Molecular Formular: C14H14FN
• Molecular Mass: 215.2660632
• Monoisotopic Mass: 215.11102767
• SMILES: c1cccc(c1)CNCc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CNCc1ccccc1
• InChI: InChI=1S/C14H14FN/c15-14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2
• InChIKey: XBXOBRJGFVKXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: benzyl[(3-fluorophenyl)methyl]amine
• Synonyms: Benzyl-(3-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD03724405
• PubChem SID: 160976507
• PubChem CID: 769794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40641648
• LogD (pH = 7.4): 1.9394404
• Log P: 3.3987696
• Molar Refractivity: 64.135 cm^3
• Polarizability: 24.788952 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false