3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine

• ChemBase ID: 272491
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: N1(c2c(F)cccc2)CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C13H20FN3/c14-12-4-1-2-5-13(12)17-10-8-16(9-11-17)7-3-6-15/h1-2,4-5H,3,6-11,15H2
• InChIKey: AYBUIEUDODPVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine
• Synonyms: 3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-amine

Database IDs

• MDL Number: MFCD03030387
• PubChem SID: 164328401
• PubChem CID: 21473406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9560602
• LogD (pH = 7.4): -1.3345546
• Log P: 1.3340871
• Molar Refractivity: 69.5683 cm^3
• Polarizability: 26.332663 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%