N-[(4-fluorophenyl)methyl]cyclohexanamine

• ChemBase ID: 243168
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: N(Cc1ccc(F)cc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C13H18FN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10H2
• InChIKey: IXXUEFBZPLQYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]cyclohexanamine
• Synonyms: N-(4-fluorobenzyl)cyclohexanamine

Database IDs

• CAS Number: 356531-67-4
• MDL Number: MFCD00716886
• PubChem SID: 164299078
• PubChem CID: 961531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25957772
• LogD (pH = 7.4): 1.0295298
• Log P: 3.473567
• Molar Refractivity: 60.5366 cm^3
• Polarizability: 23.663315 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.684

Product Information

• Purity: 95%