N-[1-(2-fluorophenyl)ethyl]cyclopentanamine hydrochloride

• ChemBase ID: 235761
• Molecular Formular: C13H19ClFN
• Molecular Mass: 243.7480632
• Monoisotopic Mass: 243.11900551
• SMILES: c1(C(NC2CCCC2)C)c(F)cccc1.Cl
• Canonical SMILES: CC(c1ccccc1F)NC1CCCC1.Cl
• InChI: InChI=1S/C13H18FN.ClH/c1-10(15-11-6-2-3-7-11)12-8-4-5-9-13(12)14;/h4-5,8-11,15H,2-3,6-7H2,1H3;1H
• InChIKey: QCAHQACKYLIUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)ethyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[1-(2-fluorophenyl)ethyl]cyclopentanamine hydrochloride
• Synonyms: N-[1-(2-fluorophenyl)ethyl]cyclopentanamine hydrochloride

Database IDs

• MDL Number: MFCD22196448
• PubChem SID: 164291671
• PubChem CID: 71755577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.30073532
• LogD (pH = 7.4): 1.5194942
• Log P: 3.4455736
• Molar Refractivity: 60.3544 cm^3
• Polarizability: 23.662708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.434

Product Information

• Purity: 95%