N-[(3-fluorophenyl)methyl]cyclohexanamine

• ChemBase ID: 299301
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: c1cc(cc(c1)F)CNC1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCCCC1
• InChI: InChI=1S/C13H18FN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h4-6,9,13,15H,1-3,7-8,10H2
• InChIKey: VZYLCWFYZXAELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]cyclohexanamine
• Synonyms: N-(3-Fluorobenzyl)cyclohexylamine; N-Cyclohexyl-3-fluorobenzylamine

Database IDs

• CAS Number: 500221-71-6
• MDL Number: MFCD11138551
• PubChem SID: 180684832
• PubChem CID: 18626445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2645788
• LogD (pH = 7.4): 1.0922003
• Log P: 3.473567
• Molar Refractivity: 60.5366 cm^3
• Polarizability: 23.6633 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 97%