3-fluoro-4-(piperidin-1-yl)aniline dihydrochloride

• ChemBase ID: 24145
• Molecular Formular: C11H17Cl2FN2
• Molecular Mass: 267.1704832
• Monoisotopic Mass: 266.07528213
• SMILES: N1(c2c(cc(cc2)N)F)CCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C11H15FN2.2ClH/c12-10-8-9(13)4-5-11(10)14-6-2-1-3-7-14;;/h4-5,8H,1-3,6-7,13H2;2*1H
• InChIKey: LQFLNFLAXSYMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(piperidin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-fluoro-4-(piperidin-1-yl)aniline dihydrochloride
• Synonyms: 3-Fluoro-4-piperidin-1-yl-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997673
• PubChem SID: 160987452
• PubChem CID: 46735996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1454043
• LogD (pH = 7.4): 2.244016
• Log P: 2.245432
• Molar Refractivity: 57.5454 cm^3
• Polarizability: 20.74124 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false