N-[(3-fluorophenyl)methyl]cyclopentanamine

• ChemBase ID: 255566
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: N(Cc1cc(F)ccc1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCCC1
• InChI: InChI=1S/C12H16FN/c13-11-5-3-4-10(8-11)9-14-12-6-1-2-7-12/h3-5,8,12,14H,1-2,6-7,9H2
• InChIKey: HOPMLUBUCOBORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]cyclopentanamine
• Synonyms: N-(3-Fluorobenzyl)cyclopentylamine; N-Cyclopentyl-3-fluorobenzylamine; N-[(3-fluorophenyl)methyl]cyclopentanamine

Database IDs

• CAS Number: 85952-78-9
• MDL Number: MFCD08674991
• PubChem SID: 164311476
• PubChem CID: 3281927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17371279
• LogD (pH = 7.4): 0.7160592
• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.820004 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.125

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%