4-({[(3-fluorophenyl)methyl]amino}methyl)benzonitrile hydrochloride

• ChemBase ID: 260300
• Molecular Formular: C15H14ClFN2
• Molecular Mass: 276.7364632
• Monoisotopic Mass: 276.08295436
• SMILES: N#Cc1ccc(cc1)CNCc1cc(F)ccc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CNCc1cccc(c1)F.Cl
• InChI: InChI=1S/C15H13FN2.ClH/c16-15-3-1-2-14(8-15)11-18-10-13-6-4-12(9-17)5-7-13;/h1-8,18H,10-11H2;1H
• InChIKey: SALORYYEKCEIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-fluorophenyl)methyl]amino}methyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-({[(3-fluorophenyl)methyl]amino}methyl)benzonitrile hydrochloride
• Synonyms: 4-({[(3-fluorophenyl)methyl]amino}methyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD12197165
• PubChem SID: 164316210
• PubChem CID: 45791542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3567552
• LogD (pH = 7.4): 1.976542
• Log P: 3.254866
• Molar Refractivity: 69.8566 cm^3
• Polarizability: 26.605797 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%