2-(4-fluorophenyl)-2-(piperidin-1-yl)ethan-1-amine

• ChemBase ID: 30602
• Molecular Formular: C13H19FN2
• Molecular Mass: 222.3017632
• Monoisotopic Mass: 222.15322684
• SMILES: N1(C(c2ccc(cc2)F)CN)CCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C13H19FN2/c14-12-6-4-11(5-7-12)13(10-15)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10,15H2
• InChIKey: UVIGGJRPXIOCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(piperidin-1-yl)ethanamine
• Synonyms: 2-(4-Fluoro-phenyl)-2-piperidin-1-yl-ethylamine

Database IDs

• MDL Number: MFCD07643174
• PubChem SID: 160993909
• PubChem CID: 6483885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.632294
• LogD (pH = 7.4): 0.47244143
• Log P: 2.1704938
• Molar Refractivity: 64.5791 cm^3
• Polarizability: 25.188374 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