N-[(2-fluorophenyl)methyl]cyclohexanamine

• ChemBase ID: 270719
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: c1(CNC2CCCCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNC1CCCCC1
• InChI: InChI=1S/C13H18FN/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
• InChIKey: VKSCCGGJVYKRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]cyclohexanamine
• Synonyms: N-(2-Fluorobenzyl)cyclohexylamine; N-Cyclohexyl-2-fluorobenzylamine; N-[(2-fluorophenyl)methyl]cyclohexanamine

Database IDs

• CAS Number: 807339-41-9
• MDL Number: MFCD06067778
• PubChem SID: 164326629
• PubChem CID: 4719195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3248011
• LogD (pH = 7.4): 1.5287265
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.684

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: 95%; 97%