[(4-fluorophenyl)methyl](pentyl)amine

• ChemBase ID: 243640
• Molecular Formular: C12H18FN
• Molecular Mass: 195.2764232
• Monoisotopic Mass: 195.1423278
• SMILES: c1(F)ccc(cc1)CNCCCCC
• Canonical SMILES: CCCCCNCc1ccc(cc1)F
• InChI: InChI=1S/C12H18FN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3
• InChIKey: XVCVNVRAIYQXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](pentyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](pentyl)amine
• Synonyms: N-(4-fluorobenzyl)-N-pentylamine; N-(4-Fluorobenzyl)-1-pentylamine; 4-Fluoro-N-n-pentylbenzylamine

Database IDs

• CAS Number: 847744-11-0
• MDL Number: MFCD04574604
• PubChem SID: 164299550
• PubChem CID: 4716668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24329017
• LogD (pH = 7.4): 1.1616063
• Log P: 3.4427643
• Molar Refractivity: 57.997 cm^3
• Polarizability: 22.55211 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.769

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%