2-(3-fluorophenyl)-2-(piperidin-1-yl)ethan-1-amine

• ChemBase ID: 31964
• Molecular Formular: C13H19FN2
• Molecular Mass: 222.3017632
• Monoisotopic Mass: 222.15322684
• SMILES: N1(C(c2cc(F)ccc2)CN)CCCCC1
• Canonical SMILES: NCC(c1cccc(c1)F)N1CCCCC1
• InChI: InChI=1S/C13H19FN2/c14-12-6-4-5-11(9-12)13(10-15)16-7-2-1-3-8-16/h4-6,9,13H,1-3,7-8,10,15H2
• InChIKey: JQIARQLCOJMLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-(piperidin-1-yl)ethanamine
• Synonyms: 2-(3-Fluoro-phenyl)-2-piperidin-1-yl-ethylamine

Database IDs

• MDL Number: MFCD09733084
• PubChem SID: 160995271
• PubChem CID: 16786335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.607251
• LogD (pH = 7.4): 0.51019186
• Log P: 2.1704938
• Molar Refractivity: 64.5791 cm^3
• Polarizability: 25.188356 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false