1-[(3-fluorophenyl)methyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 16104
• Molecular Formular: C12H19Cl2FN2
• Molecular Mass: 281.1970632
• Monoisotopic Mass: 280.0909322
• SMILES: N1(Cc2cc(F)ccc2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)F.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH/c13-11-3-1-2-10(8-11)9-15-6-4-12(14)5-7-15;;/h1-3,8,12H,4-7,9,14H2;2*1H
• InChIKey: ISNPZTRVPPAIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperidin-4-amine dihydrochloride
• Synonyms: 1-(3-Fluoro-benzyl)-piperidin-4-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD06800732
• PubChem SID: 160979411
• PubChem CID: 45075156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4653184
• LogD (pH = 7.4): -1.653902
• Log P: 1.2685223
• Molar Refractivity: 60.1989 cm^3
• Polarizability: 23.346258 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false