N-[(2-fluorophenyl)methyl]cyclohexanamine hydrochloride

• ChemBase ID: 241318
• Molecular Formular: C13H19ClFN
• Molecular Mass: 243.7480632
• Monoisotopic Mass: 243.11900551
• SMILES: c1(CNC2CCCCC2)c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1CNC1CCCCC1.Cl
• InChI: InChI=1S/C13H18FN.ClH/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12;/h4-6,9,12,15H,1-3,7-8,10H2;1H
• InChIKey: BOXSGDGTTRJRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]cyclohexanamine hydrochloride
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]cyclohexanamine hydrochloride
• Synonyms: N-[(2-fluorophenyl)methyl]cyclohexanamine hydrochloride

Database IDs

• MDL Number: MFCD22421854
• PubChem SID: 164297228
• PubChem CID: 71756761

CALCULATED PROPERTIES

• Log P: 3.473567
• Molar Refractivity: 60.5366 cm^3
• Polarizability: 23.663166 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3248011
• LogD (pH = 7.4): 1.5287265

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.684

Product Information

• Purity: 95%