5-fluoro-2-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 19967
• Molecular Formular: C13H21Cl2FN2O
• Molecular Mass: 311.2230432
• Monoisotopic Mass: 310.10149688
• SMILES: c1(cc(ccc1OCCN1CCCCC1)F)N.Cl.Cl
• Canonical SMILES: Fc1ccc(c(c1)N)OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H19FN2O.2ClH/c14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16;;/h4-5,10H,1-3,6-9,15H2;2*1H
• InChIKey: WWAKZDBZMRHNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 5-fluoro-2-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: 5-Fluoro-2-[2-(1-piperidinyl)ethoxy]phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11845767
• PubChem SID: 160983274
• PubChem CID: 46735569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9877098
• LogD (pH = 7.4): 0.73383206
• Log P: 1.9983612
• Molar Refractivity: 67.5991 cm^3
• Polarizability: 25.49156 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false