1-cyclopropyl-3-(3-fluorophenyl)piperazine

• ChemBase ID: 116963
• Molecular Formular: C13H17FN2
• Molecular Mass: 220.2858832
• Monoisotopic Mass: 220.13757677
• SMILES: N1(C2CC2)CC(NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1NCCN(C1)C1CC1
• InChI: InChI=1S/C13H17FN2/c14-11-3-1-2-10(8-11)13-9-16(7-6-15-13)12-4-5-12/h1-3,8,12-13,15H,4-7,9H2
• InChIKey: HWUKABXUMAHDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(3-fluorophenyl)piperazine
• IUPAC Traditional name: 1-cyclopropyl-3-(3-fluorophenyl)piperazine
• Synonyms: 1-cyclopropyl-3-(3-fluorophenyl)piperazine

Database IDs

• MDL Number: MFCD21091957
• PubChem SID: 162102365
• PubChem CID: 66523639

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.7491858
• LogD (pH = 7.4): 0.9688225
• Log P: 2.0467477
• Molar Refractivity: 62.4539 cm^3
• Polarizability: 24.458292 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.176

Product Information

• Purity: 95+%