N-[2-(3-fluorophenyl)ethyl]cyclopentanamine hydrochloride

• ChemBase ID: 237479
• Molecular Formular: C13H19ClFN
• Molecular Mass: 243.7480632
• Monoisotopic Mass: 243.11900551
• SMILES: N(CCc1cc(F)ccc1)C1CCCC1.Cl
• Canonical SMILES: Fc1cccc(c1)CCNC1CCCC1.Cl
• InChI: InChI=1S/C13H18FN.ClH/c14-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-13;/h3-5,10,13,15H,1-2,6-9H2;1H
• InChIKey: QHMBFBSKNAIGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]cyclopentanamine hydrochloride
• Synonyms: N-[2-(3-fluorophenyl)ethyl]cyclopentanamine hydrochloride

Database IDs

• MDL Number: MFCD22369961
• PubChem SID: 164293389
• PubChem CID: 71755941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08599285
• LogD (pH = 7.4): 0.5402119
• Log P: 3.3176596
• Molar Refractivity: 60.6906 cm^3
• Polarizability: 23.5885 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%