N-[(2-fluorophenyl)methyl]cyclopentanamine

• ChemBase ID: 13415
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: c1ccc(c(c1)CNC1CCCC1)F
• Canonical SMILES: Fc1ccccc1CNC1CCCC1
• InChI: InChI=1S/C12H16FN/c13-12-8-4-1-5-10(12)9-14-11-6-2-3-7-11/h1,4-5,8,11,14H,2-3,6-7,9H2
• InChIKey: RABPPLBEHXEIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]cyclopentanamine
• Synonyms: N-(2-Fluorobenzyl)cyclopentylamine; N-Cyclopentyl-2-fluorobenzylamine; Cyclopentyl-(2-fluoro-benzyl)-amine

Database IDs

• CAS Number: 85952-80-3
• MDL Number: MFCD04035530
• PubChem SID: 160976722
• PubChem CID: 1080487

CALCULATED PROPERTIES

• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.819868 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): -0.09906778
• LogD (pH = 7.4): 1.1764184

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• 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: false; 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%