3-[(2,4-difluorophenyl)methoxy]piperidine hydrochloride

• ChemBase ID: 47356
• Molecular Formular: C12H16ClF2NO
• Molecular Mass: 263.7113464
• Monoisotopic Mass: 263.08884826
• SMILES: c1(c(COC2CNCCC2)ccc(c1)F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)COC1CCCNC1.Cl
• InChI: InChI=1S/C12H15F2NO.ClH/c13-10-4-3-9(12(14)6-10)8-16-11-2-1-5-15-7-11;/h3-4,6,11,15H,1-2,5,7-8H2;1H
• InChIKey: GNLHMSAJSJUECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methoxy]piperidine hydrochloride
• Synonyms: 3-[(2,4-Difluorobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561223
• PubChem SID: 162052119
• PubChem CID: 56831219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9547779
• LogD (pH = 7.4): 0.03401543
• Log P: 2.2355876
• Molar Refractivity: 57.9935 cm^3
• Polarizability: 22.228287 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false