N-[(4-fluorophenyl)methyl]cyclopentanamine

• ChemBase ID: 13414
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: c1c(ccc(c1)CNC1CCCC1)F
• Canonical SMILES: Fc1ccc(cc1)CNC1CCCC1
• InChI: InChI=1S/C12H16FN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2
• InChIKey: AZUJIJXHVNXASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]cyclopentanamine
• Synonyms: N-(4-Fluorobenzyl)cyclopentylamine; Cyclopentyl-(4-fluoro-benzyl)-amine

Database IDs

• CAS Number: 85952-73-4
• MDL Number: MFCD03724763
• PubChem SID: 160976721
• PubChem CID: 834084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17977293
• LogD (pH = 7.4): 0.6501695
• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.820019 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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%