[(3-fluorophenyl)methyl](hexyl)amine

• ChemBase ID: 299778
• Molecular Formular: C13H20FN
• Molecular Mass: 209.3030032
• Monoisotopic Mass: 209.15797787
• SMILES: CCCCCCNCc1cccc(c1)F
• Canonical SMILES: CCCCCCNCc1cccc(c1)F
• InChI: InChI=1S/C13H20FN/c1-2-3-4-5-9-15-11-12-7-6-8-13(14)10-12/h6-8,10,15H,2-5,9,11H2,1H3
• InChIKey: QCNCLXYBNIXJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](hexyl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](hexyl)amine
• Synonyms: N-(3-Fluorobenzyl)-1-hexylamine; 3-Fluoro-N-n-hexylbenzylamine

Database IDs

• CAS Number: 1042511-87-4
• PubChem SID: 180685309
• PubChem CID: 29278620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6953812
• LogD (pH = 7.4): 1.6728065
• Log P: 3.887333
• Molar Refractivity: 62.598 cm^3
• Polarizability: 24.396381 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 27-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%